diff --git a/.gitattributes b/.gitattributes
index 1ef325f1b111266a6b26e0196871bd78baa8c2f3..85de62ca35a95b07bdd36fec47afd664d77f0858 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -57,3 +57,7 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+extra_experiments/ensembles/Algorithm.pdf filter=lfs diff=lfs merge=lfs -text
+extra_experiments/ensembles/CASP_Specifications_Final.pdf filter=lfs diff=lfs merge=lfs -text
+results/ligands/RESULTS.pose.SUMMARY.csv filter=lfs diff=lfs merge=lfs -text
+results/ligands/RESULTS.pose.SUMMARY.wo_canceled.csv filter=lfs diff=lfs merge=lfs -text
diff --git a/extra_experiments/ensembles/Algorithm.pdf b/extra_experiments/ensembles/Algorithm.pdf
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diff --git a/extra_experiments/ensembles/CASP_Specifications_Final.pdf b/extra_experiments/ensembles/CASP_Specifications_Final.pdf
new file mode 100644
index 0000000000000000000000000000000000000000..0b2608f4ee15b28583ece6e11467f13ae5144760
--- /dev/null
+++ b/extra_experiments/ensembles/CASP_Specifications_Final.pdf
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new file mode 100644
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diff --git a/extra_experiments/pharma_ligands/L1000.SMILES.tar.gz b/extra_experiments/pharma_ligands/L1000.SMILES.tar.gz
new file mode 100644
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@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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diff --git a/extra_experiments/pharma_ligands/L1000_chymase_README.txt b/extra_experiments/pharma_ligands/L1000_chymase_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a17c4892d441632e5e4bb81120e9c3e55b3d87ff
--- /dev/null
+++ b/extra_experiments/pharma_ligands/L1000_chymase_README.txt
@@ -0,0 +1,6 @@
+The Chymase dataset, generously provided by F. Hoffmann-La Roche AG (Basel, CH), contains in total 17 protein-ligand(s) complexes after preparation.
+
+Tasks:
+- 17 protein-ligand(s) complexes: BOTH Pose (P) and Affinity (A) prediction.
+
+The stereochemistry is known and is provided for all the ligands, however the protonation might not be optimal and would need to be determined.
diff --git a/extra_experiments/pharma_ligands/L1000_exper_affinity.csv b/extra_experiments/pharma_ligands/L1000_exper_affinity.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a4c57b90f9ad8b88a342e8d8ca5ea834995bf6d8
--- /dev/null
+++ b/extra_experiments/pharma_ligands/L1000_exper_affinity.csv
@@ -0,0 +1,18 @@
+Target ID,STRUCID,ligand_smiles,Compound ID,CHYMASE_IC50_COLI_NH,Task,binding_affinity,rank,binding_affinity_ratio
+L1001,1aatm,Fc4cc1c(n(c(c1CN(C)C(=O)OCC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,1,0.000997259,PA,-12.35477492,1,0
+L1002,1fdqh,[nH]1c5c(c(c1C(c2ccccc2)C3=C(C(CC3=O)c4ccccc4)O)CCNC(=O)C)ccc(c5)CC,2,0.0197015,PA,-10.57634661,9,1.778428309
+L1003,1hcbf,FC(F)(F)c1c(ccc(c1)-c2ccncc2)NS(=O)(=O)c3sc4c(c3C)cc(cc4)F,3,0.027248853,PA,-10.38302145,12,1.971753466
+L1004,1hnhq,Fc4cc1c([nH]c(c1C(C)C)C(c2ccccc2)C3=C(C(NC3=O)C(C)C)O)cc4,4,0.01560769,PA,-10.7151968,7,1.63957812
+L1005,1kpum,Fc4cc1c(n(c(c1CNC(=O)OC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,5,0.02440082,PA,-10.44882773,11,1.905947191
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+L1007,1lwzp,OC1=C(C(=O)C1(C)c2ccccc2)C(c3cc4c(cc3)cccc4)c5ccccc5,7,0.228407531,PA,-9.115641308,16,3.239133611
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+L1009,1oojw,Fc5cc1c([nH]c(c1C)[C@H](c2ccccc2)C3=C([C@H](OC3=O)Cc4ccccc4)O)cc5,120,0.005292825,PA,-11.35982626,3,0.994948658
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diff --git a/extra_experiments/pharma_ligands/L1000_exper_affinity_obsolete.csv b/extra_experiments/pharma_ligands/L1000_exper_affinity_obsolete.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8698d185941516615e6e3f30c75e7f0e766b727f
--- /dev/null
+++ b/extra_experiments/pharma_ligands/L1000_exper_affinity_obsolete.csv
@@ -0,0 +1,18 @@
+Target ID,STRUCID,ligand_smiles,Compound ID,CHYMASE_IC50_COLI_NH,CHYMASE_IC50_CATHEP,Task,binding_affinity,rank,binding_affinity_ratio
+L1001,1aatm,Fc4cc1c(n(c(c1CN(C)C(=O)OCC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,1,0.000997259,0.040756595,PA,-12.354774918877878,1,0.0
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+L1003,1hcbf,FC(F)(F)c1c(ccc(c1)-c2ccncc2)NS(=O)(=O)c3sc4c(c3C)cc(cc4)F,3,0.027248853,5.818488464,PA,-10.383021452886679,12,1.9717534659912
+L1004,1hnhq,Fc4cc1c([nH]c(c1C(C)C)C(c2ccccc2)C3=C(C(NC3=O)C(C)C)O)cc4,4,0.01560769,0.597793443,PA,-10.71519679908718,7,1.6395781197906978
+L1005,1kpum,Fc4cc1c(n(c(c1CNC(=O)OC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,5,0.02440082,0.408749312,PA,-10.448827727707986,11,1.905947191169891
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+L1007,1lwzp,OC1=C(C(=O)C1(C)c2ccccc2)C(c3cc4c(cc3)cccc4)c5ccccc5,7,0.228407531,4.022860301,PA,-9.115641308003376,16,3.239133610874502
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+L1009,1oojw,Fc5cc1c([nH]c(c1C)[C@H](c2ccccc2)C3=C([C@H](OC3=O)Cc4ccccc4)O)cc5,120,0.005292825,1.045456838,PA,-11.359826260833643,3,0.9949486580442353
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+L1011,1ozal,Fc4cc1c(n(c(c1CC(=O)N(C)C)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,10,0.040855989,0.267556282,PA,-10.141575921677969,15,2.2131989971999086
+L1012,1prtm,Fc3cc1c(sc(c1C)S(=O)(=O)Nc2c(cc(cc2)C(=O)OC)S(=O)(=O)C)cc3,11,0.02424037,21.30409211,PA,-10.452760386095074,10,1.9020145327828024
+L1013,1pugb,n1(c4c(c(c1C(=O)O)Cc2c3c(ccc2)cccc3)cccc4)CCOC,12,0.032404589,0.464402842,PA,-10.279724106450374,13,2.0750508124275036
+L1014,1slnm,n1(c2c(cc1C(=O)O)cccc2)Cc3c4c(ccc3)cccc4C,13,0.038705814,0.356516479,PA,-10.173803232920807,14,2.18097168595707
+L1015,1thzr,Fc4cc1c(sc(c1C)S(=O)(=O)Nc2c(cc(cc2)-c3ccncc3)S(=O)(=O)C)cc4,14,0.004563792,6.038170584,PA,-11.448167251303603,2,0.9066076675742724
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diff --git a/extra_experiments/pharma_ligands/L1000_exper_struct.tar.gz b/extra_experiments/pharma_ligands/L1000_exper_struct.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..cae3ff6ce7e89d75fe33fb2b4d6294acdb4631d3
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+++ b/extra_experiments/pharma_ligands/L1000_exper_struct.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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diff --git a/extra_experiments/pharma_ligands/L2000.SMILES.tar.gz b/extra_experiments/pharma_ligands/L2000.SMILES.tar.gz
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--- /dev/null
+++ b/extra_experiments/pharma_ligands/L2000.SMILES.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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diff --git a/extra_experiments/pharma_ligands/L2000_cathepsin_README.txt b/extra_experiments/pharma_ligands/L2000_cathepsin_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..16da1d64d02b6dd033fa083052b317d4229d0410
--- /dev/null
+++ b/extra_experiments/pharma_ligands/L2000_cathepsin_README.txt
@@ -0,0 +1,6 @@
+The Cathepsin G dataset, generously provided by F. Hoffmann-La Roche AG (Basel, CH), contains in total 2 protein-ligand(s) complexes.
+
+Tasks:
+- 2 protein-ligand(s) complexes: ONLY Pose (P) prediction.
+
+The stereochemistry is known and is provided for all the ligands, however the protonation might not be optimal and would need to be determined.
diff --git a/extra_experiments/pharma_ligands/L2000_exper_struct.tar.gz b/extra_experiments/pharma_ligands/L2000_exper_struct.tar.gz
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+version https://git-lfs.github.com/spec/v1
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diff --git a/extra_experiments/pharma_ligands/L3000.SMILES.tar.gz b/extra_experiments/pharma_ligands/L3000.SMILES.tar.gz
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@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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diff --git a/extra_experiments/pharma_ligands/L3000_autotaxin_README.txt b/extra_experiments/pharma_ligands/L3000_autotaxin_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d27586c2907055e21eb85ba82867b149ee867e0e
--- /dev/null
+++ b/extra_experiments/pharma_ligands/L3000_autotaxin_README.txt
@@ -0,0 +1,21 @@
+The Autotaxin dataset, generously provided by F. Hoffmann-La Roche AG (Basel, CH), contains in total 219 protein-ligand(s) complexes after preparation.
+
+Tasks:
+- 93 protein-ligand(s) complexes: BOTH Pose (P) and Affinity (A) prediction;
+- 96 protein-ligand(s) complexes: ONLY Pose (P) prediction;
+- 30 protein-ligand(s) complexes: ONLY Affinity (A) prediction.
+
+The stereochemistry is known and is provided for all the ligands for P and PA tasks but not for A tasks. The protonation state provided might not be optimal and would need to be determined. Some protein-ligand(s) complexes have more than one ligand present in the active site (22 protein-ligand(s) complexes in total). Molecules located nearby (< 4.5 A) the "main" ligand(s) and interacting with specific or non-specific interactions were also included in the SMILES files (.tsv).
+
+The autotaxin protein carries a N-glycosylation on residue Asn497, and was considered as part of the structure (see pdb id 5m7m as example). It contains as well multiple ions: 2 zinc ions are present in the active site. These ions were also considered as part of the autotaxin structure. The position of the carbohydrate and ions won't be taken into account for the final scoring.
+
+Reference:
+@article{hunziker2022synthesis,
+  title={Synthesis, characterization, and in vivo evaluation of a novel potent autotaxin-inhibitor},
+  author={Hunziker, Daniel and Reinehr, Sabrina and Palmhof, Marina and Wagner, Natalie and Biniasch, Thomas and Stute, Gesa and Mattei, Patrizio and Schmitz, Petra and DiGiorgio, Patrick and Hert, J{\'e}r{\^o}me and others},
+  journal={Frontiers in Pharmacology},
+  volume={12},
+  pages={699535},
+  year={2022},
+  publisher={Frontiers Media SA}
+}
diff --git a/extra_experiments/pharma_ligands/L3000_exper_affinity.csv b/extra_experiments/pharma_ligands/L3000_exper_affinity.csv
new file mode 100644
index 0000000000000000000000000000000000000000..39bf05a3d9e43efea13089bb9bdae6c0d542172e
--- /dev/null
+++ b/extra_experiments/pharma_ligands/L3000_exper_affinity.csv
@@ -0,0 +1,124 @@
+Target ID,Proasis ID,Structure,Compound ID,IC50,Task,binding_affinity,rank,binding_affinity_ratio
+L3001,0atx0,Fc1ccc(cc1)Cc2ncnc3c2CN(CC3)C(=O)Cc4cc(c(cc4)Cl)Cl,41.0,0.763858932,PA,-8.395998582720297,88,0.0
+L3003,0atx2,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CCN(CC2)Cc3c(cc(cc3)S(=O)(=O)N)F)Cn4nnc(n4)C,43.0,0.018613433,PA,-10.610211796535024,37,-2.2142132138147277
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+L3027,1atx5,Clc1ccc(cc1)CN2C(=O)NC(C2=O)(C)c3ccc(cc3)C,65.0,0.956439359,PA,-8.261974880404711,95,0.13402370231558683
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+L3031,1atx9,Brc1ccc(cc1)CNCc2cn(c3c2cccc3)CCC(=O)NC,69.0,10.0,PA,-6.862854869668753,116,1.5331437130515444
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diff --git a/extra_experiments/pharma_ligands/L4000_mpro_README.txt b/extra_experiments/pharma_ligands/L4000_mpro_README.txt
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--- /dev/null
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+The Mpro dataset, generously provided by Idorsia Pharmaceuticals Ltd (Allschwil, CH), contains in total 25 protein-ligand(s) complexes. The structure is a homodimer.
+
+Tasks:
+- 25 protein-ligand(s) complexes: ONLY Pose (P) prediction.
+
+The stereochemistry is known and is provided for all the ligands, however the protonation might not be optimal and would need to be determined. Some protein-ligand(s) complexes have more than one ligand present in the active site (20 protein-ligand(s) complexes in total). Molecules located nearby (< 4.5 A) the "main" ligand(s) and interacting with specific or non-specific interactions were also included in the SMILES files (.tsv).
+
+Some ligands are covalently bound to a cysteine residue. Here the attachment points for each covalent inhibitor:
+- L4003, LIG, SMARTS: [cX3][nX2][cX3][nX2] (first atom)
+- L4013, LIG, SMARTS: [C](=[N])[c] (first atom)
+- L4019, LIG, SMARTS: [C](=[N])[c] (first atom)
+- L4023, LIG, SMARTS: [C](=[N])[c] (first atom)
+
+In L4007, Cys145 is chemically modified to S-Hydroperoxycysteine (https://pubchem.ncbi.nlm.nih.gov/compound/S-Hydroperoxycysteine).
+
+Reference:
+@article {Hazemann2024.02.12.579977,
+	author = {Julien Hazemann and Thierry Kimmerlin and Roland Lange and Aengus Mac Sweeney and Geoffroy Bourquin and Daniel Ritz and Paul Czodrowski},
+	title = {Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches},
+	year = {2024},
+	doi = {10.1101/2024.02.12.579977},
+	URL = {https://www.biorxiv.org/content/early/2024/02/13/2024.02.12.579977},
+	eprint = {https://www.biorxiv.org/content/early/2024/02/13/2024.02.12.579977.full.pdf},
+	journal = {bioRxiv}
+}
diff --git a/extra_experiments/pharma_ligands/L4020_updated.tsv b/extra_experiments/pharma_ligands/L4020_updated.tsv
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+ID	Name	SMILES	Task
+0	LIG	O=C1C[C@@H](C(=O)Nc2cccc(C3CC3)c2)c2cccnc2N1	P
+1	LIG	O=C1C[C@@H](C(=O)Nc2cccc(C3CC3)c2)c2cccnc2N1	P
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+L5001,494,L5001v1LG494_1,model_tmp.sdf,0.0,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,,23.626422882080078,0.9544289897510981,0.24201622605323792,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,
+L5001,494,L5001v1LG494_2,model_tmp.sdf,0.0,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,,23.601863861083984,0.9542917276720352,0.24201622605323792,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,
+L5001,494,L5001v1LG494_3,model_tmp.sdf,0.0,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,,23.3946590423584,0.9436310395314788,0.3421725630760193,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,
+L5001,494,L5001v1LG494_4,model_tmp.sdf,0.0,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,,26.818918228149414,0.95900439238653,0.20825281739234924,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,
+L5001,494,L5001v1LG494_5,model_tmp.sdf,0.31500646471977234,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,,6.507026195526123,0.9593704245973645,0.20825281739234924,1.0,/local/CASP16-orig/TARGETS/Targets_ligand/incidental/L5001/L5001.sdf,
diff --git a/results/ligands/RESULTS.pose.SUMMARY.csv b/results/ligands/RESULTS.pose.SUMMARY.csv
new file mode 100644
index 0000000000000000000000000000000000000000..70ea21a8bb0b5630c6f1af5791ab518ef2ce4c81
--- /dev/null
+++ b/results/ligands/RESULTS.pose.SUMMARY.csv
@@ -0,0 +1,3 @@
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+oid sha256:6d2baa547d382721952078c53bd4ae2de202e760d2e0f3dc0ea7a57d1a30a2a3
+size 10888784
diff --git a/results/ligands/RESULTS.pose.SUMMARY.wo_canceled.csv b/results/ligands/RESULTS.pose.SUMMARY.wo_canceled.csv
new file mode 100644
index 0000000000000000000000000000000000000000..7efed447eeee5d84fb1622d437afe50473388b56
--- /dev/null
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@@ -0,0 +1,3 @@
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diff --git a/targets/pharma_ligands/L1000.SMILES.tar.gz b/targets/pharma_ligands/L1000.SMILES.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..45763f4bdeae7f28ba7e3bf247896ffaeeb1ee8f
--- /dev/null
+++ b/targets/pharma_ligands/L1000.SMILES.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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+size 846
diff --git a/targets/pharma_ligands/L1000_chymase_README.txt b/targets/pharma_ligands/L1000_chymase_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..a17c4892d441632e5e4bb81120e9c3e55b3d87ff
--- /dev/null
+++ b/targets/pharma_ligands/L1000_chymase_README.txt
@@ -0,0 +1,6 @@
+The Chymase dataset, generously provided by F. Hoffmann-La Roche AG (Basel, CH), contains in total 17 protein-ligand(s) complexes after preparation.
+
+Tasks:
+- 17 protein-ligand(s) complexes: BOTH Pose (P) and Affinity (A) prediction.
+
+The stereochemistry is known and is provided for all the ligands, however the protonation might not be optimal and would need to be determined.
diff --git a/targets/pharma_ligands/L1000_exper_affinity.csv b/targets/pharma_ligands/L1000_exper_affinity.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a4c57b90f9ad8b88a342e8d8ca5ea834995bf6d8
--- /dev/null
+++ b/targets/pharma_ligands/L1000_exper_affinity.csv
@@ -0,0 +1,18 @@
+Target ID,STRUCID,ligand_smiles,Compound ID,CHYMASE_IC50_COLI_NH,Task,binding_affinity,rank,binding_affinity_ratio
+L1001,1aatm,Fc4cc1c(n(c(c1CN(C)C(=O)OCC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,1,0.000997259,PA,-12.35477492,1,0
+L1002,1fdqh,[nH]1c5c(c(c1C(c2ccccc2)C3=C(C(CC3=O)c4ccccc4)O)CCNC(=O)C)ccc(c5)CC,2,0.0197015,PA,-10.57634661,9,1.778428309
+L1003,1hcbf,FC(F)(F)c1c(ccc(c1)-c2ccncc2)NS(=O)(=O)c3sc4c(c3C)cc(cc4)F,3,0.027248853,PA,-10.38302145,12,1.971753466
+L1004,1hnhq,Fc4cc1c([nH]c(c1C(C)C)C(c2ccccc2)C3=C(C(NC3=O)C(C)C)O)cc4,4,0.01560769,PA,-10.7151968,7,1.63957812
+L1005,1kpum,Fc4cc1c(n(c(c1CNC(=O)OC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,5,0.02440082,PA,-10.44882773,11,1.905947191
+L1006,1lirr,[nH]1c5c(c(c1C(c2ccccc2)C3=C(C(C3=O)(C)c4ccc(cc4)C)O)CC(NC(=O)C)(C)C)ccc(c5)C,6,0.008732411,PA,-11.06136532,4,1.293409595
+L1007,1lwzp,OC1=C(C(=O)C1(C)c2ccccc2)C(c3cc4c(cc3)cccc4)c5ccccc5,7,0.228407531,PA,-9.115641308,16,3.239133611
+L1008,1lymk,s1c5c(c(c1C(c2ccccc2)C3=C(C(C3=O)(C)c4ccccc4)O)C)cc(cc5)C,8,0.400032499,PA,-8.781578319,17,3.5731966
+L1009,1oojw,Fc5cc1c([nH]c(c1C)[C@H](c2ccccc2)C3=C([C@H](OC3=O)Cc4ccccc4)O)cc5,120,0.005292825,PA,-11.35982626,3,0.994948658
+L1010,1otkb,Fc1cc2c(cc1)cccc2Cn3c4c(cc3C(=O)O)cccc4,9,0.01965706,PA,-10.57769273,8,1.777082188
+L1011,1ozal,Fc4cc1c(n(c(c1CC(=O)N(C)C)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,10,0.040855989,PA,-10.14157592,15,2.213198997
+L1012,1prtm,Fc3cc1c(sc(c1C)S(=O)(=O)Nc2c(cc(cc2)C(=O)OC)S(=O)(=O)C)cc3,11,0.02424037,PA,-10.45276039,10,1.902014533
+L1013,1pugb,n1(c4c(c(c1C(=O)O)Cc2c3c(ccc2)cccc3)cccc4)CCOC,12,0.032404589,PA,-10.27972411,13,2.075050812
+L1014,1slnm,n1(c2c(cc1C(=O)O)cccc2)Cc3c4c(ccc3)cccc4C,13,0.038705814,PA,-10.17380323,14,2.180971686
+L1015,1thzr,Fc4cc1c(sc(c1C)S(=O)(=O)Nc2c(cc(cc2)-c3ccncc3)S(=O)(=O)C)cc4,14,0.004563792,PA,-11.44816725,2,0.906607668
+L1016,1tnlr,Fc4cc1c(scc1Cn2c3c(c(c2C(=O)O)CC(=O)N(C)C)cccc3)cc4,15,0.014306864,PA,-10.767072,6,1.587702923
+L1017,1ufwk,Fc4cc1c(n(c(c1CNS(=O)(=O)C)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,18,0.012144958,PA,-10.86472827,5,1.490046651
diff --git a/targets/pharma_ligands/L1000_exper_affinity_obsolete.csv b/targets/pharma_ligands/L1000_exper_affinity_obsolete.csv
new file mode 100644
index 0000000000000000000000000000000000000000..8698d185941516615e6e3f30c75e7f0e766b727f
--- /dev/null
+++ b/targets/pharma_ligands/L1000_exper_affinity_obsolete.csv
@@ -0,0 +1,18 @@
+Target ID,STRUCID,ligand_smiles,Compound ID,CHYMASE_IC50_COLI_NH,CHYMASE_IC50_CATHEP,Task,binding_affinity,rank,binding_affinity_ratio
+L1001,1aatm,Fc4cc1c(n(c(c1CN(C)C(=O)OCC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,1,0.000997259,0.040756595,PA,-12.354774918877878,1,0.0
+L1002,1fdqh,[nH]1c5c(c(c1C(c2ccccc2)C3=C(C(CC3=O)c4ccccc4)O)CCNC(=O)C)ccc(c5)CC,2,0.0197015,0.060411092,PA,-10.576346610039813,9,1.7784283088380655
+L1003,1hcbf,FC(F)(F)c1c(ccc(c1)-c2ccncc2)NS(=O)(=O)c3sc4c(c3C)cc(cc4)F,3,0.027248853,5.818488464,PA,-10.383021452886679,12,1.9717534659912
+L1004,1hnhq,Fc4cc1c([nH]c(c1C(C)C)C(c2ccccc2)C3=C(C(NC3=O)C(C)C)O)cc4,4,0.01560769,0.597793443,PA,-10.71519679908718,7,1.6395781197906978
+L1005,1kpum,Fc4cc1c(n(c(c1CNC(=O)OC)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,5,0.02440082,0.408749312,PA,-10.448827727707986,11,1.905947191169891
+L1006,1lirr,[nH]1c5c(c(c1C(c2ccccc2)C3=C(C(C3=O)(C)c4ccc(cc4)C)O)CC(NC(=O)C)(C)C)ccc(c5)C,6,0.008732411,0.179916647,PA,-11.06136532377568,4,1.293409595102197
+L1007,1lwzp,OC1=C(C(=O)C1(C)c2ccccc2)C(c3cc4c(cc3)cccc4)c5ccccc5,7,0.228407531,4.022860301,PA,-9.115641308003376,16,3.239133610874502
+L1008,1lymk,s1c5c(c(c1C(c2ccccc2)C3=C(C(C3=O)(C)c4ccccc4)O)C)cc(cc5)C,8,0.400032499,13.07096362,PA,-8.781578319205305,17,3.5731965996725723
+L1009,1oojw,Fc5cc1c([nH]c(c1C)[C@H](c2ccccc2)C3=C([C@H](OC3=O)Cc4ccccc4)O)cc5,120,0.005292825,1.045456838,PA,-11.359826260833643,3,0.9949486580442353
+L1010,1otkb,Fc1cc2c(cc1)cccc2Cn3c4c(cc3C(=O)O)cccc4,9,0.01965706,1.94579187,PA,-10.577692731201639,8,1.7770821876762393
+L1011,1ozal,Fc4cc1c(n(c(c1CC(=O)N(C)C)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,10,0.040855989,0.267556282,PA,-10.141575921677969,15,2.2131989971999086
+L1012,1prtm,Fc3cc1c(sc(c1C)S(=O)(=O)Nc2c(cc(cc2)C(=O)OC)S(=O)(=O)C)cc3,11,0.02424037,21.30409211,PA,-10.452760386095074,10,1.9020145327828024
+L1013,1pugb,n1(c4c(c(c1C(=O)O)Cc2c3c(ccc2)cccc3)cccc4)CCOC,12,0.032404589,0.464402842,PA,-10.279724106450374,13,2.0750508124275036
+L1014,1slnm,n1(c2c(cc1C(=O)O)cccc2)Cc3c4c(ccc3)cccc4C,13,0.038705814,0.356516479,PA,-10.173803232920807,14,2.18097168595707
+L1015,1thzr,Fc4cc1c(sc(c1C)S(=O)(=O)Nc2c(cc(cc2)-c3ccncc3)S(=O)(=O)C)cc4,14,0.004563792,6.038170584,PA,-11.448167251303603,2,0.9066076675742724
+L1016,1tnlr,Fc4cc1c(scc1Cn2c3c(c(c2C(=O)O)CC(=O)N(C)C)cccc3)cc4,15,0.014306864,0.772838146,PA,-10.767071995888328,6,1.587702922989549
+L1017,1ufwk,Fc4cc1c(n(c(c1CNS(=O)(=O)C)C(=O)O)Cc2c3c(ccc2)cccc3)cc4,18,0.012144958,0.260672208,PA,-10.86472826786933,5,1.4900466510085457
diff --git a/targets/pharma_ligands/L1000_exper_struct.tar.gz b/targets/pharma_ligands/L1000_exper_struct.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..cae3ff6ce7e89d75fe33fb2b4d6294acdb4631d3
--- /dev/null
+++ b/targets/pharma_ligands/L1000_exper_struct.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5a84035113bfcf08d57350614c205d85a24ac182488c063f9afe43f615e06818
+size 755667
diff --git a/targets/pharma_ligands/L2000.SMILES.tar.gz b/targets/pharma_ligands/L2000.SMILES.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..7fcfcc8e7e5254693b31286d7056b6ffc072e1c5
--- /dev/null
+++ b/targets/pharma_ligands/L2000.SMILES.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:969143fec1ed8f4af5db15092dc779653482e39c043b1c341c8ccf5a1b0e2c45
+size 292
diff --git a/targets/pharma_ligands/L2000_cathepsin_README.txt b/targets/pharma_ligands/L2000_cathepsin_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..16da1d64d02b6dd033fa083052b317d4229d0410
--- /dev/null
+++ b/targets/pharma_ligands/L2000_cathepsin_README.txt
@@ -0,0 +1,6 @@
+The Cathepsin G dataset, generously provided by F. Hoffmann-La Roche AG (Basel, CH), contains in total 2 protein-ligand(s) complexes.
+
+Tasks:
+- 2 protein-ligand(s) complexes: ONLY Pose (P) prediction.
+
+The stereochemistry is known and is provided for all the ligands, however the protonation might not be optimal and would need to be determined.
diff --git a/targets/pharma_ligands/L2000_exper_struct.tar.gz b/targets/pharma_ligands/L2000_exper_struct.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..e2fc34d4692b414faad1154aadb2a8c108327e05
--- /dev/null
+++ b/targets/pharma_ligands/L2000_exper_struct.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b7b7ed9279cbf3a9775a0ae9f4cf89645c56fe755fc7744c98462b2e963502d3
+size 178660
diff --git a/targets/pharma_ligands/L3000.SMILES.tar.gz b/targets/pharma_ligands/L3000.SMILES.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..3e0a7bccd7332f4e70b9fe850bced5fd655548bf
--- /dev/null
+++ b/targets/pharma_ligands/L3000.SMILES.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4bce62918b4edfa7e9f836d58979b0516be91037e50032efb58fe11b3b68fb62
+size 8902
diff --git a/targets/pharma_ligands/L3000_autotaxin_README.txt b/targets/pharma_ligands/L3000_autotaxin_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..d27586c2907055e21eb85ba82867b149ee867e0e
--- /dev/null
+++ b/targets/pharma_ligands/L3000_autotaxin_README.txt
@@ -0,0 +1,21 @@
+The Autotaxin dataset, generously provided by F. Hoffmann-La Roche AG (Basel, CH), contains in total 219 protein-ligand(s) complexes after preparation.
+
+Tasks:
+- 93 protein-ligand(s) complexes: BOTH Pose (P) and Affinity (A) prediction;
+- 96 protein-ligand(s) complexes: ONLY Pose (P) prediction;
+- 30 protein-ligand(s) complexes: ONLY Affinity (A) prediction.
+
+The stereochemistry is known and is provided for all the ligands for P and PA tasks but not for A tasks. The protonation state provided might not be optimal and would need to be determined. Some protein-ligand(s) complexes have more than one ligand present in the active site (22 protein-ligand(s) complexes in total). Molecules located nearby (< 4.5 A) the "main" ligand(s) and interacting with specific or non-specific interactions were also included in the SMILES files (.tsv).
+
+The autotaxin protein carries a N-glycosylation on residue Asn497, and was considered as part of the structure (see pdb id 5m7m as example). It contains as well multiple ions: 2 zinc ions are present in the active site. These ions were also considered as part of the autotaxin structure. The position of the carbohydrate and ions won't be taken into account for the final scoring.
+
+Reference:
+@article{hunziker2022synthesis,
+  title={Synthesis, characterization, and in vivo evaluation of a novel potent autotaxin-inhibitor},
+  author={Hunziker, Daniel and Reinehr, Sabrina and Palmhof, Marina and Wagner, Natalie and Biniasch, Thomas and Stute, Gesa and Mattei, Patrizio and Schmitz, Petra and DiGiorgio, Patrick and Hert, J{\'e}r{\^o}me and others},
+  journal={Frontiers in Pharmacology},
+  volume={12},
+  pages={699535},
+  year={2022},
+  publisher={Frontiers Media SA}
+}
diff --git a/targets/pharma_ligands/L3000_exper_affinity.csv b/targets/pharma_ligands/L3000_exper_affinity.csv
new file mode 100644
index 0000000000000000000000000000000000000000..39bf05a3d9e43efea13089bb9bdae6c0d542172e
--- /dev/null
+++ b/targets/pharma_ligands/L3000_exper_affinity.csv
@@ -0,0 +1,124 @@
+Target ID,Proasis ID,Structure,Compound ID,IC50,Task,binding_affinity,rank,binding_affinity_ratio
+L3001,0atx0,Fc1ccc(cc1)Cc2ncnc3c2CN(CC3)C(=O)Cc4cc(c(cc4)Cl)Cl,41.0,0.763858932,PA,-8.395998582720297,88,0.0
+L3003,0atx2,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CCN(CC2)Cc3c(cc(cc3)S(=O)(=O)N)F)Cn4nnc(n4)C,43.0,0.018613433,PA,-10.610211796535024,37,-2.2142132138147277
+L3009,0atx8,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c4ncc(cc4F)S(=O)(=O)N)Cn5nnc(n5)C,3.0,0.001630097,PA,-12.061860746190218,3,-3.6658621634699213
+L3019,0atxj,Clc1c(cc(c(c1)C(C)(C)C)COc2n[nH]c3c2CCN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)N)C,57.0,0.015032797,PA,-10.73756811054188,33,-2.3415695278215827
+L3021,0atxl,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CCC(CC2)CC[S@@](=O)c3sc(cn3)S(=O)(=O)N)Cn4nnc(n4)C,59.0,0.002309868,PA,-11.85408957985962,8,-3.4580909971393226
+L3024,1atx2,Brc1cc(ccc1)[C@@H](NC(=O)COc2c(cccc2CN3CC(C3)(F)F)OC)CC(=O)NC,62.0,0.2769834,PA,-9.000697653996212,77,-0.6046990712759164
+L3026,1atx4,Clc1cc(cc(c1)COC(=O)N5CC2(OCC(C2)NC(=O)c4cc3[nH]nnc3cc4)C5)Cl,64.0,0.007541006,PA,-11.148804795301368,22,-2.7528062125810706
+L3027,1atx5,Clc1ccc(cc1)CN2C(=O)NC(C2=O)(C)c3ccc(cc3)C,65.0,0.956439359,PA,-8.261974880404711,95,0.13402370231558683
+L3028,1atx6,Clc1c(ccc(c1)Cl)CCC(=O)N[C@H]3Cc2c(cccc2)CN(C3=O)CC(=O)NC,66.0,0.76298425,PA,-8.396681557898605,87,-0.0006829751783079272
+L3031,1atx9,Brc1ccc(cc1)CNCc2cn(c3c2cccc3)CCC(=O)NC,69.0,10.0,PA,-6.862854869668753,116,1.5331437130515444
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+L3209,,Clc1c(cc(c(c1)OCc2n(c(cn2)CO)C)C(C)(C)C)C#N,36.0,0.232669708,A,-9.10462035157252,72,-0.7086217688522216
+L3210,,FC(F)(F)CNC(=O)c1n(c(nc1)COc2c(cc(c(c2)Cl)C#N)C(C)(C)C)C,22.0,0.005749142,A,-11.310529687075903,20,-2.9145311043556057
+L3211,,FC(F)(F)Oc1ccc(cc1)OCC(=O)N2CC3=C(C2)CN(C3)C(=O)c4c(cc(cc4)S(=O)(=O)N)F,13.0,0.009234601,A,-11.028033854780956,27,-2.632035272060658
+L3212,,FC(F)(F)Oc1ccc(cc1)OCC(=O)N2CC3=C(C2)CN(C3)C(=O)c4ncc(cc4)S(=O)(=O)N,12.0,0.007731891,A,-11.13390356552017,23,-2.7379049827998716
+L3213,,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c4c(cc(cc4)S(=O)(=O)N)F)Cn5nnc(n5)C,1.0,0.001149672,A,-12.269996713891548,1,-3.8739981311712515
+L3214,,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CC3=C(C2)CN(C3)C(=O)c5cc4nn[nH]c4cc5)Cn6nnc(n6)C,2.0,0.001222552,A,-12.233358146915275,2,-3.8373595641949767
+L3215,,FC(F)(F)c1cc(c(cc1)CCC(=O)N2CC3=C(C2)CNC3)Cn4nnc(n4)C,20.0,0.578455518,A,-8.561727184816192,85,-0.16572860209589493
+L3216,,FC(F)(F)c1cnc(c(c1)NC(=O)C(C)(C)C)COC(=O)N2CC3=C(C2)CN(C3)C(=O)[C@@H]5CCc4[nH]nnc4C5,5.0,0.003018516,A,-11.694588158219524,10,-3.298589575499227
+L3217,,FC(F)(F)c1cnc(c(c1)NC(=O)C(C)(C)C)COC(=O)N2CC3=C(C2)CN(C3)C(=O)c4c(cc(c(c4)F)S(=O)(=O)N)F,6.0,0.003444691,A,-11.615861895664771,11,-3.2198633129444745
+L3218,,FC(F)(F)c1cnc(c(c1)NC(=O)C(C)(C)C)COC(=O)N2CC3=C(C2)CN(C3)C(=O)c4c(cc(cc4F)S(=O)(=O)N)F,4.0,0.001850598,A,-11.98623395178017,5,-3.590235369059873
+L3219,,FC(F)(F)c1cnc(c(c1)NC(=O)C(C)(C)C)COC(=O)N5CC2=C(CN(C2)C(=O)N4CCc3[nH]nnc3C4)C5,11.0,0.005725733,A,-11.312961804943436,19,-2.916963222223139
+L3220,,FC(F)Oc1c(cc(c(c1)C(C)(C)C)OCc2n(c(cn2)C(=O)NC3CN(C3)C(=O)C)C)F,28.0,0.021258077,A,-10.531017889018749,39,-2.1350193062984517
+L3221,,FC1(CC(C1)(NC(=O)c2n(c(nc2)COc3c(cc(c(c3)Cl)C#N)C(C)(C)C)C)C)F,24.0,0.012762736,A,-10.835152426139446,31,-2.439153843419151
+L3222,,Fc1c(cc(c(c1)C(=O)N4CC2=C(CN(C2)C(=O)OCc3nc(ccc3NC(=O)C(C)(C)C)Cl)C4)F)S(=O)(=O)N,19.0,0.248287598,A,-9.065893011430253,73,-0.6698944287099566
+L3223,,Fc1c(ccc(c1)C(=O)N4CC2=C(CN(C2)C(=O)OCc3ncc(cc3NC(=O)C(C)(C)C)Cl)C4)S(=O)(=O)N,9.0,0.005260713,A,-11.363453863685942,17,-2.967455280965646
+L3224,,Fc1c(ccc(c1)S(=O)(=O)N)C(=O)N4CC2=C(CN(C2)C(=O)OCc3nc(ccc3NC(=O)C(C)(C)C)C)C4,18.0,0.124771539,A,-9.476071428248602,65,-1.0800728455283053
+L3225,,Fc1c(ccc(c1)S(=O)(=O)N)C(=O)N4CC2=C(CN(C2)C(=O)OCc3ncc(cc3NC(=O)C(C)(C)C)C#N)C4,10.0,0.005589907,A,-11.327272929633189,18,-2.931274346912893
+L3226,,Fc1c(ccc(c1)S(=O)(=O)N)C(=O)N4CC2=C(CN(C2)C(=O)OCc3ncccc3NC(=O)C(C)(C)C)C4,17.0,0.089242062,A,-9.675843554741647,62,-1.2798449720213503
+L3227,,Fc1c(ccc(c1)S(=O)(=O)N)C(=O)N4CC2=C(CN(C2)Cc3nc(ccc3NCC(C)(C)C)Cl)C4,16.0,0.064332592,A,-9.870938798160896,56,-1.474940215440598
+L3228,,Fc1c(ccc(c1)S(=O)(=O)N)C(=O)N5CC2=C(CN(C2)C(=O)CCc3c(cc(cc3)C#N)Cn4nnc(n4)C)C5,15.0,0.045390499,A,-10.078836760351505,48,-1.682838177631208
+L3229,,N1(CC2=C(C1)CN(C2)C(=O)c3cc4c(cc3)NC(=O)N4C)C(=O)c5cc(nc(c5)C6CC6)OCC7CCOCC7,7.0,0.003575653,A,-11.593619251804025,12,-3.197620669083728
+L3230,,[nH]1nncc1COC(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(nc(c4)C5CC5)OCC6CCOCC6,14.0,0.018818375,A,-10.603684345500728,38,-2.207685762780432
+L3231,,n1(c(ncc1C(=O)OC)COc3c(cc2ocnc2c3)C4CCC4)C,40.0,7.793521143,A,-7.01145802588226,112,1.3845405568380373
diff --git a/targets/pharma_ligands/L3000_exper_struct.tar.gz b/targets/pharma_ligands/L3000_exper_struct.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..10197a9a4a0b0bcf0b1b165f9dd45b1d5fa87675
--- /dev/null
+++ b/targets/pharma_ligands/L3000_exper_struct.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:71a7bcc2a3187f067f9ed363eb65dee78e4a9bd256b7af039cdbb6718d55f6d6
+size 25610056
diff --git a/targets/pharma_ligands/L4000.SMILES.tar.gz b/targets/pharma_ligands/L4000.SMILES.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..51d871537367fcbcc166ecc4de66618fd81b35b1
--- /dev/null
+++ b/targets/pharma_ligands/L4000.SMILES.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bfa1478607dbae984c6594bcba0a9cd9f8cfdf64ce6568b8b41ac0e31a5bd18f
+size 1272
diff --git a/targets/pharma_ligands/L4000_exper_struct.tar.gz b/targets/pharma_ligands/L4000_exper_struct.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..c54ee01dbfa25c5d48e54b6680ebf306580e3409
--- /dev/null
+++ b/targets/pharma_ligands/L4000_exper_struct.tar.gz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:43db07bc66a9ad04d303bde4237d66554737a53d230242f7e30678809e9e093f
+size 2371476
diff --git a/targets/pharma_ligands/L4000_mpro_README.txt b/targets/pharma_ligands/L4000_mpro_README.txt
new file mode 100644
index 0000000000000000000000000000000000000000..82fa123c062452f62f07cb9a06fe2825366644c5
--- /dev/null
+++ b/targets/pharma_ligands/L4000_mpro_README.txt
@@ -0,0 +1,25 @@
+The Mpro dataset, generously provided by Idorsia Pharmaceuticals Ltd (Allschwil, CH), contains in total 25 protein-ligand(s) complexes. The structure is a homodimer.
+
+Tasks:
+- 25 protein-ligand(s) complexes: ONLY Pose (P) prediction.
+
+The stereochemistry is known and is provided for all the ligands, however the protonation might not be optimal and would need to be determined. Some protein-ligand(s) complexes have more than one ligand present in the active site (20 protein-ligand(s) complexes in total). Molecules located nearby (< 4.5 A) the "main" ligand(s) and interacting with specific or non-specific interactions were also included in the SMILES files (.tsv).
+
+Some ligands are covalently bound to a cysteine residue. Here the attachment points for each covalent inhibitor:
+- L4003, LIG, SMARTS: [cX3][nX2][cX3][nX2] (first atom)
+- L4013, LIG, SMARTS: [C](=[N])[c] (first atom)
+- L4019, LIG, SMARTS: [C](=[N])[c] (first atom)
+- L4023, LIG, SMARTS: [C](=[N])[c] (first atom)
+
+In L4007, Cys145 is chemically modified to S-Hydroperoxycysteine (https://pubchem.ncbi.nlm.nih.gov/compound/S-Hydroperoxycysteine).
+
+Reference:
+@article {Hazemann2024.02.12.579977,
+	author = {Julien Hazemann and Thierry Kimmerlin and Roland Lange and Aengus Mac Sweeney and Geoffroy Bourquin and Daniel Ritz and Paul Czodrowski},
+	title = {Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches},
+	year = {2024},
+	doi = {10.1101/2024.02.12.579977},
+	URL = {https://www.biorxiv.org/content/early/2024/02/13/2024.02.12.579977},
+	eprint = {https://www.biorxiv.org/content/early/2024/02/13/2024.02.12.579977.full.pdf},
+	journal = {bioRxiv}
+}
diff --git a/targets/pharma_ligands/L4020_updated.tsv b/targets/pharma_ligands/L4020_updated.tsv
new file mode 100644
index 0000000000000000000000000000000000000000..09c2c030acbbc0f0c90028052cff27098167772a
--- /dev/null
+++ b/targets/pharma_ligands/L4020_updated.tsv
@@ -0,0 +1,3 @@
+ID	Name	SMILES	Task
+0	LIG	O=C1C[C@@H](C(=O)Nc2cccc(C3CC3)c2)c2cccnc2N1	P
+1	LIG	O=C1C[C@@H](C(=O)Nc2cccc(C3CC3)c2)c2cccnc2N1	P