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--- |
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license: cc-by-nc-4.0 |
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size_categories: |
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- 1M<n<10M |
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tags: |
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- chemistry |
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- molecules |
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- smiles |
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- drug-like |
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- medicinal-chemistry |
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- virtual-screening |
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--- |
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# Molport Drug-Like Compound Library |
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The **Molport Drug-Like Compound Library** contains **2,140,604 pre-filtered drug-like compounds** selected from Molport’s 5.8M purchasable compound database. This curated library is designed to support **computational chemistry, medicinal chemistry, and drug discovery workflows**, saving researchers time by focusing only on compounds that comply with the **Lipinski Rule of 5 (Ro5)** and additional filters. |
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## Problem |
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Public chemical databases often contain millions of compounds. While this diversity is valuable, it also creates challenges: **virtual screenings** against biological targets can become time-consuming and computationally heavy, as researchers must first filter out non-drug-like molecules. Without pre-processing, valuable time is lost before experiments can begin. |
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## Solution |
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Molport has pre-filtered its 5.8M in-stock database into a **drug-like focused collection** of ~2.1M compounds. By applying physicochemical property filters and excluding problematic chemotypes, this dataset allows researchers to immediately begin screening and hit discovery against their targets. |
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## Applied Filters |
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The following property criteria were used to select the **drug-like subset**: |
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| Property | Lower Limit | Upper Limit | |
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|------------------|-------------|-------------| |
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| MW (without salts) | 120 | 450 | |
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| cLogP | -5 | 4.25 | |
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| RotB | 0 | 8 | |
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| HBA | 0 | 10 | |
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| HBD | 0 | 5 | |
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| Fsp3 | 0.29 | 1 | |
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| TPSA | – | 140 | |
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| nArR | – | 3 | |
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| PAINS (DW) | – | 0 | |
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| NASTY MOIETIES | – | 0 | |
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## Distribution of Chemical Properties |
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The following chart shows the distribution of key calculated physicochemical properties across the **2.1M drug-like compounds**, including MW, cLogP, HBA, HBD, TPSA, Fsp3, RotB, and nArR. |
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## Purchasing Compounds |
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All compounds in the **Molport Drug-Like Compound Library** are available for purchase. You can obtain quotes and order compounds either: |
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- Directly via the [Molport website](https://www.molport.com) |
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- By contacting our sales team at sales@molport.com |
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## Licensing |
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Licensed under **CC BY-NC 4.0** — you may use this dataset for internal, non-commercial purposes with attribution to Molport. |
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Commercial resale, redistribution, or inclusion in commercial offerings is **prohibited**. |
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--- |
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