14 results found Sort:

rdk
p2rank rdk
34
259
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 2 days ago
hkmztrk
DeepDTA hkmztrk
111
229
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
13
138
mit
2
PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets
generative protein-structure protein-language-model geometric-deep-learning protein-ligand-interactions
Created 2023-11-08
97 commits to main branch, last one about a month ago
huankoh
PSICHIC huankoh
11
89
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 6 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
61
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 8 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
13
57
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 about a month ago
lucidrains
neural-plexer-pytorch lucidrains
3
51
mit
8
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 about a year ago
PaccMann
paccmann_kinase_binding_residues PaccMann
6
36
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
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 2 months ago
DrugBud-Suite
CADD_Vault DrugBud-Suite
3
34
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
170 commits to main branch, last one 21 days ago
AndMastro
protein-ligand-GNN AndMastro
5
33
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 about a year ago