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GitHub topics: structure-based-drug-design

Adam-maz/ChEMBL_parsing_script

Script that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

Language: R - Size: 67.4 KB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

jssweller/DrugHIVE

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

Language: Python - Size: 372 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 58 - Forks: 7

MoleculeAI/TAGMol

TAGMol: Target-Aware Gradient-guided Molecule Generation

Language: Python - Size: 3.72 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 4 - Forks: 0

kumaranu/MolecularDockingKit

This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.

Language: Python - Size: 1.75 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0

Related Keywords
structure-based-drug-design 4 drug-design 2 drug-discovery 2 rdock 1 molecular-modeling 1 molecular-docking-scripts 1 molecular-docking 1 tagmol 1 de-novo-drug-design 1 ai-for-science 1 structure-based 1 pytorch 1 python 1 protein-structure 1 ligand-receptor-interaction 1 ligand-receptor 1 hierarchical-models 1 generative-model 1 generative-ai 1 smiles 1 rstudio 1 r 1 medicinal-chemistry 1 ligand-based-drug-design 1 histamine-receptor-3 1 data-parsing 1 computer-aided-drug-design 1 chembl 1 bioactivity 1