KeenThera/SECSE
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
SECSE helps medicinal chemists and drug discovery researchers identify novel small molecules for drug targets. You provide a protein target and a set of chemical fragments. The system then virtually 'builds' and tests new molecules by combining these fragments and assessing their fit (docking score) into the target's pocket, delivering a list of promising candidate molecules with their properties and scores.
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Use this if you need to computationally generate and screen diverse small molecules tailored to a specific protein target, going beyond existing chemical libraries.
Not ideal if you are looking for a simple, off-the-shelf solution for virtual screening without the need for de novo molecular design or if you lack computational resources and expertise in molecular docking.
Stars
87
Forks
19
Language
Python
License
Apache-2.0
Category
Last pushed
Sep 02, 2025
Commits (30d)
0
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