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Search results for drug discovery virtual screening

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11 search results found

Deeppurpose ⭐ 826

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

Dd_protocol ⭐ 67

Official repository for the Deep Docking protocol

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

Pyplif Hippos ⭐ 22

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

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) campaigns and Binding Mode prediction studies.

Screenlamp ⭐ 18

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Open source code for DyScore

Chemprop ⭐ 16

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

Pharmaconet ⭐ 14

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

Ml Ensemble Docking ⭐ 8

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

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