Prediction of plasma protein binding of drugs using Kier-Hall valence connectivity indices and 4D-fingerprint molecular similarity analyses.
Jianzhong LiuLiu YangYi LiDahua PanAnton J. HopfingerPublished in: J. Comput. Aided Mol. Des. (2005)
Keyphrases
- drug design
- protein structure prediction
- hiv protease
- drug discovery
- virtual screening
- human immunodeficiency virus
- subcellular localization
- sequence similarity
- protein protein interactions
- coarse grained
- drug resistance
- protein sequences
- similarity measure
- fine grained
- amino acids
- semantic similarity
- similarity searching
- contact map
- molecular dynamics
- protein structure alignment
- contact maps
- prediction accuracy
- chemical reactions
- computational biology
- predicting protein
- molecular structures
- sequence analysis
- secondary structure
- molecular dynamics simulations
- mass spectrometry
- protein interaction
- thin film
- mhc class ii