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computer-aided-drug-design

Here are 5 public repositories matching this topic...

RMeli / spyrmsd

📐 Symmetry-corrected RMSD in Python

computational-biology computational-chemistry drug-discovery docking symmetry rmsd cadd molecular-docking computer-aided-drug-design

Updated Nov 18, 2024
Python

ShirleyWISiu / LigTMap

LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.

protein-ligand-docking computational-chemistry drug-discovery drug-repurposing target-prediction computer-aided-drug-design

Updated Feb 20, 2021
Python

marcin-cieslak / mao-qsar

QSAR models and data used for MAO-A and MAO-B virtual screening.

machine-learning qsar molecular-docking computer-aided-drug-design

Updated Jun 19, 2023
Python

seoklab / CSearch

CSearch: Chemical Space Search via Virtual Synthesis and Global Optimization

global-optimization computer-aided-drug-design chemical-space-search virtual-synthesis

Updated Oct 18, 2024
Python

Adam-maz / CNS_MPO_calculator

Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

python filter rdkit chemoinformatics descriptors object-oriented-programming virtual-screening computer-aided-drug-design medicinal-chemistry cnsmpo

Updated Feb 6, 2025
Python

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