13 results found Sort:

rdk
p2rank rdk
34
250
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
1,664 commits to develop branch, last one 21 hours ago
hkmztrk
DeepDTA hkmztrk
109
224
unknown
10
This repository has no description...
protein-ligand-interactions convolutional-neural-networks
Created 2018-01-28
99 commits to master branch, last one about a year ago
zaixizhang
PocketGen zaixizhang
9
86
mit
1
Implementation of PocketGen: Generating Full-Atom Ligand-Binding Protein Pockets
generative protein-structure protein-language-model geometric-deep-learning protein-ligand-interactions
Created 2023-11-08
95 commits to main branch, last one 2 months ago
huankoh
PSICHIC huankoh
12
81
apache-2.0
1
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
drugdiscovery binding-affinity functional-effects protein-ligand-interactions
Created 2023-09-15
48 commits to main branch, last one 4 months 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
sbl-sdsc
mmtf-pyspark sbl-sdsc
27
68
apache-2.0
8
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
binder jupyter pyspark big-data apache-spark jupyter-notebook machine-learning protein-data-bank protein-sequences protein-structure scientific-computing protein-ligand-interactions protein-protein-interaction
Created 2017-05-11
1,752 commits to master branch, last one about a year ago
zaixizhang
FLAG zaixizhang
8
60
unknown
4
Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
generative-ai drug-discovery geometric-deep-learning protein-ligand-interactions
Created 2022-11-10
72 commits to main branch, last one 6 months ago
sbl-sdsc
mmtf-workshop-2018 sbl-sdsc
34
58
apache-2.0
5
Structural Bioinformatics Training Workshop & Hackathon 2018
binder jupyter pyspark big-data hackathon apache-spark 3d-visualization jupyter-notebook machine-learning protein-data-bank workshop-materials protein-ligand-interactions protein-protein-interaction
Created 2018-04-23
137 commits to master branch, last one 2 years ago
XieResearchGroup
Physics-aware-Multiplex-GNN XieResearchGroup
11
53
unknown
2
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
docking machine-learning computational-biology graph-neural-networks computational-chemistry geometric-deep-learning rna-structure-prediction protein-ligand-interactions
Created 2023-05-23
25 commits to main branch, last one 6 days ago
lucidrains
neural-plexer-pytorch lucidrains
3
51
mit
7
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
drug-design deep-learning denoising-diffusion artificial-intelligence protein-ligand-interactions
Created 2023-04-04
3 commits to main branch, last one 11 months ago
PaccMann
paccmann_kinase_binding_residues PaccMann
6
35
mit
4
Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889
knn kinases active-sites machine-learning proteochemometrics protein-ligand-interactions
Created 2021-07-19
15 commits to master branch, last one 2 years ago
AndMastro
protein-ligand-GNN AndMastro
5
32
gpl-3.0
1
This repository contains the code for the work on protein-ligand interaction with GNNs and XAI
xai gnns protein-ligand-interactions
Created 2023-03-11
44 commits to main branch, last one 11 months ago
DrugBud-Suite
DockM8 DrugBud-Suite
5
32
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 about a month ago