aravindprasad's Stars
NRGlab/FlexAID
Flexible Artificial Intelligence Docking
NRGlab/NRGsuite
NRGsuite is a PyMOL plugin (GUI) for FlexAID
Shen-Lab/DeepAffinity
Protein-compound affinity prediction through unified RNN-CNN
Case-esaC/iDrug
Novartis/MoaBox
A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly
GHLCLab/phexpo
A package for bidirectional enrichment analysis of phenotypes and chemicals
iobio-zjut/CoDiFold
the protein structure prediction software CoDiFold
QUST-AIBBDRC/StackPPI
Improving protein-protein interactions prediction accuracy using XGBoost feature selection and stacked ensemble classifier
owatson/PenalizedPrediction
lucian-ilie/DELPHI
Deep learning protein-protein binding sites prediction
jwintersinger/kablammo
Interactive, web-based BLAST results visualization tool. Accessible at https://kablammo.wasmuthlab.org.
HannesStark/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
dptech-corp/Uni-Fold-jax
Trainable AlphaFold implementation in JAX
brendaferrari/chemical-space
This repository contains all the projects related to Chemical Space Analysis.
reymond-group/map4
The MinHashed Atom Pair fingerprint of radius 2
APAJanssen/Alphafold2import
PyMOL plugin to import Alphafold2 models hosted by EMBL, based on fetch-functionality
seechin/3DRISMHI-1.0.316
Continued by EPRISM. No further update for this repository.
molp11/library_selection_demo
example workflow for comparing compound library data
Novartis/pQSAR
Massively multitask stacked model for predicting activity of thousands of biological assays
jensengroup/propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
rnepal2/Solubility-Prediction-with-Graph-Neural-Networks
GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
PatWalters/torchdrug_examples
PatWalters/useful_rdkit_utils
Some useful RDKit functions
akiladonz/DisLipProt
Prediction of lipid binding residues within intrinsically disordered protein regions
cmbi/kmad
Knowledge based multiple sequence alignment for intrinsically disordered proteins
jmborr/idpflex
Analysis of intrinsically disordered proteins by comparing MD simulations to Small Angle Scattering experiments
BioComputingUP/CAID
Critical Assessment of Intrinsic Disorder
yanghaobojordan/Intrinsically-Disordered-Protein-Dynamics-Simulation
smallfishabc/simulationdatabase
Large simulation database of intrinsically disordered protein
bozokyzoltan/Disordered_conformers
Calculates a set of representative conformer for intrinsically disordered proteins