Comparative Molecular Field Analysis Using Molecular Integral Equation Theory.
J Chem Inf Model
; 58(6): 1253-1265, 2018 06 25.
Article
em En
| MEDLINE
| ID: mdl-29544055
ABSTRACT
Recently, Güssregen et al. used solute-solvent distribution functions calculated by the three-dimensional Reference Interaction Site Model (3DRISM) in a 3D quantitative structure-activity relationship (QSAR) approach to model activity data for a set of serine protease inhibitors; this approach was referred to as Comparative Analysis of 3D RISM Maps (CARMa). [ J. Chem. Inf. MODEL 2017, 57, 1652-1666] Here we extend this idea by introducing probe atoms into the 3DRISM solvent model in order to directly capture other molecular interactions in addition to those related to hydration/dehydration. Benchmark results for six different protein-ligand systems show that CARMa models trained on probe atom descriptors give consistently more accurate predictions than Comparative Molecular Field Analysis (CoMFA) and other common QSAR approaches.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Relação Quantitativa Estrutura-Atividade
/
Inibidores Enzimáticos
Tipo de estudo:
Prognostic_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article