virtual-screening 开源项目推荐（221 个）

kexinhuang12345 /DeepPurpose

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

rdk /p2rank

P2Rank：基于机器学习从蛋白质结构预测蛋白-配体结合位点。

coleygroup /molpal

active learning for accelerated high-throughput virtual screening

aamini /chemprop

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

jamesgleave /DD_protocol

Official repository for the Deep Docking protocol

molinfo-vienna /CDPKit

The Chemical Data Processing Toolkit

SeonghwanSeo /PharmacoNet

Official repository for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

coleygroup /pyscreener

pythonic interface to virtual screening software

CBDD /rDock

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.

rxdock /rxdock

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]

DrugBud-Suite /CADD_Vault

该项目在 GitHub 上没有填写描述

DrugBud-Suite /DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

SteshinSS /lohi_splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

RyanZR /labodock

LABODOCK：基于 Colab 的分子对接工具

VicFisher /DiffPhore

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

asad /SMSD

SMSD Pro: exact substructure, SMARTS, maximum common substructure (MCS) and fingerprint similarity search for molecules in Python, C++ and Java. Wheels for Linux, macOS (Apple silicon) and Windows, with optional GPU screening on NVIDIA CUDA and Apple silicon. Install with pip, conda or Docker.

SeonghwanSeo /OpenPharmaco

Open-source protein-based pharmacophore modeling software

denoptim-project /DENOPTIM

DENOPTIM 是一个用于任意功能分子从头设计和虚拟筛选的软件包。

radifar /PyPLIF-HIPPOS

HIPPOS是类固醇上的PyPLIF。用于Autodock葡萄和植物对接结果的分子相互作用指纹识别工具

jRicciL /ML-ensemble-docking

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