🧪 BioBind AI
Ligand (SMILES)
{{ smiles_ligand if smiles_ligand else 'COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3NC(=O)O[C@@H]3C2)cc1' }}
Protein Sequence
{{ sequence_protein if sequence_protein else 'PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF' }}
🔮 Calculate Binding
{% if result_ready %}
Top Important Atoms
{% for atom in atom_list %}
#{{ atom.id }}
{{ atom.symbol }}
{{ atom.score }}
{{ atom.icon }}
{% endfor %}
{% endif %}
{% if result_ready %}
Predicted Binding Affinity (pKd)
{{ affinity }}
💊 Drug-Likeness (Lipinski's Rule of 5)
{{ lipinski.status_text }}
Mass (MW)
LogP
H-Donors
H-Acceptors
TPSA
{{ lipinski.MW }}
{{ lipinski.LogP }}
{{ lipinski.HBD }}
{{ lipinski.HBA }}
{{ lipinski.TPSA }} Ų
{% if lipinski.violations > 0 %}
⚠️ Violations: {{ lipinski.bad_params }}
{% endif %}
Gemini Analysis
{{ ai_explanation | safe }}
🧬 Py3Dmol (High Contrast)
🔬 NGLView (Interactive)
{% else %}
🧬 Ready to Analyze
Enter SMILES and Protein sequence on the left to start.
{% endif %}