vina 开源项目推荐（29 个）

MengwuXiao /GetBox-PyMOL-Plugin

一个用于计算LeDock、AutoDock和AutoDock Vina对接盒的PyMOL插件。

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

ale94mleon /moldrug

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

aretasg /dockit

使用Vina系列发动机实现高通量分子对接，具有多个靶点和配体

inpacdb /POAP

Parallelized Open Babel & Autodock suite Pipeline

DUTchecheche /BatchVinaGUI-v2.2.0

使用Autodock Vina的准确、通用的蛋白质-小分子批量对接解决方案

laeeq80 /multi-vina

Dock Multiple Ligands with AutoDock Vina with one Command

chengwang88 /vina4dv

A fork of Autodock Vina for DeltaVina scoring function

HongYhong /dock2interaction_profile

This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands that are results of smina (vina) docking.

MiklosKralik /AlphaDock

Examines ligand interactions with predicted protein structures

pritampanda15 /Structify-Chemical-Structure-Converter

Structify is a lightweight and efficient tool for converting chemical structure file formats. Structify simplifies the process of converting between formats commonly used in computational chemistry and molecular docking workflows.

nguyenanhung /vn-telco-phonenumber

Library detect carrier Vietnam telco: Viettel, Vina, MobiFone... & Format Phone number

xuxinxi14 /DockStart

Open-source Windows GUI for AutoDock Vina: Chinese guidance, PDBQT preparation, docking-box setup, pose viewing and traceable local experiment records.

DUTchecheche /BatchVinaGUI-v3

BatchVinaGUI v3 update

gkxiao /unidock

some tips for using Uni-Dock

JayKayNJIT /covid19

Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study

gkxiao /meeko_vina

Add molecule name into meeko pdbqt

win-eva /EGFR-TKI-Docking-Analysis

Computational docking project of EGFR wildtype and clinically relevant mutants (L858R, T790M, Exon20ins) with first-, second-, and third-generation TKIs. Includes automated data fetching, preprocessing, docking with AutoDock Vina, and statistical analysis of binding affinities.

gkxiao /gnina-scoring-function

Using GNINA scoring function to rank the pose