virtual-screening topic

LABODOCK: A Colab-Based Molecular Docking Tools

RyanZR

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

LabMolUFG

Official repository for the Deep Docking protocol

jamesgleave

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campa...

CBDD

Open source code for DyScore

YanjunLi-CS

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

jRicciL

Ligand-based Virtual Screening using Deep Learning

taneishi

AutoCorrelation of Pharmacophore Features

tsudalab

Lo-Hi Splitter for Modern Splits of Molecular Datasets

SteshinSS

Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.

MoleculeTransformers