Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
Kenichiro TakabaChiduru WatanabeAtsushi TokuhisaYoshinobu AkinagaBiao MaRyo KanadaMitsugu ArakiYasushi OkunoYusuke KawashimaHirotomo MoriwakiNorihito KawashitaTeruki HonmaKaori FukuzawaShigenori TanakaPublished in: J. Comput. Chem. (2022)
Keyphrases
- hiv protease
- protein protein interactions
- protein interaction
- drug design
- protein protein
- biological data
- high throughput
- coarse grained
- predicting protein
- human immunodeficiency virus
- sequence analysis
- protein function
- fine grained
- drug discovery
- biological processes
- protein complexes
- wet lab
- virtual screening
- protein structure prediction
- systems biology
- computational methods
- gene ontology
- functional modules
- biomedical literature
- network topology
- protein interaction data
- protein interaction networks
- biological networks
- sequence alignment
- linear support vector machines
- network analysis
- subcellular localization
- microarray
- protein function prediction
- saccharomyces cerevisiae
- protein sequences
- contact maps
- drug resistance
- pairwise
- high precision
- genome wide
- dna binding
- gene expression
- protein structure
- sequence data
- protein folding
- computational biology