Stars
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
Deep Reinforcement Learning for de-novo Drug Design
A 3D conformational based molecular descriptor set for use in QSPR and Machine Learning.
A mirror of official bio3d development site at Bitbucket: https://bitbucket.org/Grantlab/bio3d. See also bio3d website: http://thegrantlab.org/bio3d
Generic molecular descriptor generator package
rigdenlab / ABCFold
Forked from hlasimpk/af3_mmseqs_scriptsScripts to run AlphaFold3, Boltz-1 and Chai-1 with MMseqs2 MSAs and custom templates.
Chai-1, SOTA model for biomolecular structure prediction
A collection of (maybe) useful scripts for screening using boltz-2
Official repository for the Boltz biomolecular interaction models
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
Rapid protein-protein interaction network creation from multiple sequence alignments with Deep Learning
NRGlab / ENCoM
Forked from vince1589/encomElastic Network Contact Model (coarse-grained Normal Mode Analysis software)
pyFoldX: python bindings for FoldX.
🌶️ An ecosystem in Python for working with the Biological Expression Language (BEL)
Substructure Search Program; accompanies manuscript http://dx.doi.org/10.5194/acp-16-4401-2016
Python generic modular semi-automated platform containing functions for the classification of proteins based on their physicochemical properties using ML.
pyOpenMS readthedocs documentation, additional utilities, addons, scripts, and examples.
Python pipeline for metabolomics data preprocessing, QC, standardization and annotation