13 results found Sort:

kexinhuang12345
DeepPurpose kexinhuang12345
278
993
bsd-3-clause
31
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
ddi ppi qsar covid19 toolkit side-effects deep-learning bioinformatics drug-discovery dti-prediction drug-repurposing repurposing-drugs virtual-screening drug-drug-interaction drug-target-interaction drug-property-prediction drug-target-interactions protein-function-prediction protein-protein-interaction
Created 2020-03-19
529 commits to master branch, last one 6 months ago
rdk
p2rank rdk
34
258
mit
9
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
pdb java mmcif pymol groovy ligand p2rank docking chimerax proteins binding-sites bioinformatics drug-discovery machine-learning protein-structure virtual-screening molecular-structures protein-ligand-docking structural-bioinformatics protein-ligand-interactions
Created 2016-09-25
1,700 commits to develop branch, last one 11 days ago
coleygroup
molpal coleygroup
36
167
mit
7
active learning for accelerated high-throughput virtual screening
chemistry active-learning virtual-screening
Created 2020-08-11
672 commits to main branch, last one about a year ago
aamini
chemprop aamini
15
115
mit
7
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
molecule chemistry uncertainty drug-discovery neural-network active-learning virtual-screening bayesian-optimization evidential-deep-learning
Created 2021-07-22
785 commits to confidence-evidential branch, last one 3 years ago
jamesgleave
DD_protocol jamesgleave
30
107
mit
4
Official repository for the Deep Docking protocol
docking deep-learning drug-discovery virtual-screening
Created 2021-05-31
89 commits to main branch, last one about a year ago
coleygroup
pyscreener coleygroup
32
86
mit
7
pythonic interface to virtual screening software
ray molecular-docking virtual-screening computational-biology distributed-computing
Created 2020-07-23
387 commits to main branch, last one 2 years ago
rxdock
rxdock rxdock
19
68
other
2
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 Gi...
cxx cxx11 python docking python3 drug-discovery ligand-screening molecular-docking virtual-screening protein-ligand-docking protein-drug-interactions protein-ligand-interfaces protein-ligand-interactions protein-ligand-binding-conformation
Created 2019-06-26
151 commits to master branch, last one 2 years ago
SeonghwanSeo
PharmacoNet SeonghwanSeo
4
59
mit
3
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
deep-learning pharmacophore drug-discovery machine-learning virtual-screening instance-segmentation pharmacophore-modelling
Created 2023-10-02
61 commits to main branch, last one 5 days ago
SteshinSS
lohi_splitter SteshinSS
1
53
mit
3
Lo-Hi Splitter for Modern Splits of Molecular Datasets
drug drug-design drug-discovery virtual-screening molecular-generation
Created 2023-09-24
10 commits to main branch, last one 2 months ago
CBDD
rDock CBDD
21
52
lgpl-3.0
6
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...
docking drug-discovery virtual-screening
Created 2019-10-17
95 commits to main branch, last one 14 days ago
RyanZR
labodock RyanZR
10
43
mit
3
LABODOCK: A Colab-Based Molecular Docking Tools
plip drug-design google-colab autodock-vina cheminformatics molecular-docking virtual-screening
Created 2022-07-19
8 commits to main branch, last one about a year ago
DrugBud-Suite
DockM8 DrugBud-Suite
5
36
gpl-3.0
2
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
sbvs docking compchem drug-design drug-discovery cheminformatics molecular-docking virtual-screening molecular-modeling computational-chemistry protein-ligand-interactions cheminformatics-and-compchem
Created 2024-03-12
2,323 commits to main branch, last one 3 months ago
DrugBud-Suite
CADD_Vault DrugBud-Suite
3
35
cc-by-4.0
3
This repository has no description...
sbvs drugs compchem chemistry drug-design drug-discovery cheminformatics chemoinformatics drug-repurposing virtual-screening molecular-dynamics molecular-modeling molecular-simulation computational-biology computational-physics computational-chemistry protein-ligand-interactions
Created 2024-03-05
175 commits to main branch, last one 2 days ago