Evert-Homan

Umol

Protein-ligand structure prediction

DeepPROTACs

conformalpredictor

Machine learning accelerated docking screens

openchemlib-hyperspace

substructure search in large combinatorial spaces using openchemlib

FlowMol

Mixed continous/categorical flow-matching model for de novo molecule generation.

AMDock

(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

AMDock-win

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

lig3dlens

BIND

Leveraging protein-language models for virtual screening

DynamicBind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

TS

Thompson Sampling

dragonfly_gen

De novo drug design with deep interactome learning

SyntheMol

Combinatorial antibiotic generation

screening_protocol

Screening protocol with AUTODOCK-GPU

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.

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

qed

The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit

spectrophore

Spectrophore technology as published in J. Cheminformatics (2018) 10, 9

LEADD

Lamarckian Evolutionary Algorithm for de novo Drug Design

align-it-ob3

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

AutoDock-GPU

AutoDock for GPUs and other accelerators

pharmd

MD pharmacophores and virtual screening

3D-MIL-QSAR

QSAR platform for molecular property prediction with 2D and 3D models

Vina-GPU-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

PharmacoNet

Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)

ConcensusPharmacophore

Consensus pharmacophore for Drug Design