Moon, T Song, JS Lee, JK Yoon, CN 2024-01-21T08:13:46Z 2024-01-21T08:13:46Z 2021-09-03 2003-09 0095-2338 https://pubs.kist.re.kr/handle/201004/138280 Quantitative structure-activity relationships (QSAR) analyses were carried out on the SH2-phosphopeptide complexes using multiple linear regressions. The residue-residue interaction energies and cross-correlation coefficients were used as descriptors. Since the number of descriptors was very large (602 for interaction energies and 951 for cross-correlation coefficients), the stepwise addition method was applied for the multiple linear regressions. The residue-residue interaction energies were good descriptors for structure-activity relationships. The high r(2) regression models were achieved by using interaction energy. In addition, the concerted atomic motions, which show the dynamic properties during the SH2-phosphopeptide interaction, were used as descriptors. They were identified by the cross-correlation coefficients for atomic displacement. The best regression model, derived by using four cross-correlation coefficients, gave a high r(2) value of 0.925. This suggests that the dynamic properties showing concerted atomic motions can be used as good descriptors in QSAR study. English AMER CHEMICAL SOC AFFINITY PHOSPHOTYROSYL PEPTIDE SH2 DOMAIN SIGNAL TRANSDUCTION CRYSTAL-STRUCTURES PROTEIN-KINASE BINDING RECOGNITION PP60C-SRC P56(LCK) FAMILY QSAR analysis of SH2-binding phosphopeptides: Using interaction energies and cross-correlation coefficients Article 10.1021/ci034073o 1 JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, v.43, no.5, pp.1570 - 1575 JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 43 5 1570 1575 scie scopus 000185572800027 2-s2.0-0141925240 Chemistry, Multidisciplinary Computer Science, Information Systems Computer Science, Interdisciplinary Applications Chemistry Computer Science Article AFFINITY PHOSPHOTYROSYL PEPTIDE SH2 DOMAIN SIGNAL TRANSDUCTION CRYSTAL-STRUCTURES PROTEIN-KINASE BINDING RECOGNITION PP60C-SRC P56(LCK) FAMILY QSAR