Evert-Homan's Stars
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
pharmai/plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
ccsb-scripps/AutoDock-GPU
AutoDock for GPUs and other accelerators
igashov/DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
dptech-corp/Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
patrickbryant1/Umol
Protein-ligand structure prediction
luwei0917/DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
aamini/chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
swansonk14/SyntheMol
Combinatorial antibiotic generation
Valdes-Tresanco-MS/AMDock
(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Valdes-Tresanco-MS/AMDock-win
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
DeltaGroupNJUPT/Vina-GPU-2.1
Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
cimm-kzn/3D-MIL-QSAR
QSAR platform for molecular property prediction with 2D and 3D models
healx/lig3dlens
Dunni3/FlowMol
Mixed continous/categorical flow-matching model for de novo molecule generation.
PatWalters/TS
Thompson Sampling
Fenglei104/DeepPROTACs
SeonghwanSeo/PharmacoNet
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
ci-lab-cz/pharmd
MD pharmacophores and virtual screening
UAMCAntwerpen/LEADD
Lamarckian Evolutionary Algorithm for de novo Drug Design
Carlssonlab/conformalpredictor
Machine learning accelerated docking screens
Actelion/openchemlib-hyperspace
substructure search in large combinatorial spaces using openchemlib
atzkenneth/dragonfly_gen
De novo drug design with deep interactome learning
silicos-it/qed
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
Chokyotager/BIND
Leveraging protein-language models for virtual screening
tubiana/screening_protocol
Screening protocol with AUTODOCK-GPU
iwatobipen/align-it-ob3
AngelRuizMoreno/ConcensusPharmacophore
Consensus pharmacophore for Drug Design
silicos-it/spectrophore
Spectrophore technology as published in J. Cheminformatics (2018) 10, 9
GoetzParsiegla/Smina-plugin
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.