11 results found Sort:

kexinhuang12345
DeepPurpose kexinhuang12345
268
932
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 19 days ago
rdk
p2rank rdk
31
230
mit
9
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.
pdb java mmcif pymol groovy ligand p2rank proteins binding-sites random-forest bioinformatics drug-discovery protein-surface machine-learning protein-structure virtual-screening molecular-structures protein-ligand-docking structural-bioinformatics protein-ligand-interactions
Created 2016-09-25
1,598 commits to develop branch, last one 2 days ago
coleygroup
molpal coleygroup
35
158
mit
6
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
16
106
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 2 years ago
jamesgleave
DD_protocol jamesgleave
29
88
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 8 months ago
coleygroup
pyscreener coleygroup
31
83
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 about a year ago
rxdock
rxdock rxdock
19
67
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 about a year ago
SteshinSS
lohi_splitter SteshinSS
0
51
mit
3
Lo-Hi Splitter for Modern Splits of Molecular Datasets
drug drug-design drug-discovery virtual-screening molecular-generation
Created 2023-09-24
6 commits to main branch, last one 7 months ago
CBDD
rDock CBDD
21
46
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
87 commits to main branch, last one 2 days ago
SeonghwanSeo
PharmacoNet SeonghwanSeo
4
31
mit
3
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
deep-learning drug-discovery graph-matching machine-learning virtual-screening instance-segmentation pharmacophore-modelling
Created 2023-10-02
40 commits to main branch, last one 8 days ago
RyanZR
labodock RyanZR
9
31
mit
2
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 8 months ago