protein-ligand-interactions topic
DeepDTA
mmtf-workshop-2018
Structural Bioinformatics Training Workshop & Hackathon 2018
mmtf-pyspark
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
p2rank
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.
SMILESVecProteinRepresentation
mmtf-genomics
Methods for mapping genomic data onto 3D protein structure.
mmtf-spark
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
contact_map
Contact map analysis for biomolecules; based on MDTraj
paccmann_kinase_binding_residues
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
deltavina
DeltaVina scoring function