Chung, Jae Yoon Hah, Jung-Mi Cho, Art E. 2024-01-20T20:33:16Z 2024-01-20T20:33:16Z 2021-09-05 2009-10 1549-9596 https://pubs.kist.re.kr/handle/201004/132088 Use of SiteMap for binding site classification and its connection to QM/MM (quantum mechanics/ molecular mechanics) docking performance were investigated.. Using the hydrophilic/hydrophobic character values along with balance between them which SiteMap calculates, we sorted 455 cocrystal complexes available from protein data bank into three groups and tested how Glide, a conventional docking program, and QPLD, a QM/MM docking program, perform on them. QPLD showed improvements on all three groups over Glide but with varying degrees. Analysis of the results was carried out, and establishment of correlations between the classification of binding sites and QM1MM docking performance was attempted. It was found that QM/ MM docking delivers the most improvements for primarily hydrophobic binding sites with substantial hydrophilic interactions. Based on our findings, we make suggestions for use of QM/MM docking and directions for further developments. English AMER CHEMICAL SOC PROTEIN-LIGAND COMPLEXES MOLECULAR DOCKING DRUG DESIGN HYDROPHOBIC ENCLOSURE SCORING FUNCTIONS FLEXIBLE DOCKING PDBBIND DATABASE METALLOPROTEINS DISCOVERY CHARGES Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites Article 10.1021/ci900231p 1 JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.49, no.10, pp.2382 - 2387 JOURNAL OF CHEMICAL INFORMATION AND MODELING 49 10 2382 2387 scie scopus 000271011500022 2-s2.0-70350501156 Chemistry, Medicinal Chemistry, Multidisciplinary Computer Science, Information Systems Computer Science, Interdisciplinary Applications Pharmacology & Pharmacy Chemistry Computer Science Article PROTEIN-LIGAND COMPLEXES MOLECULAR DOCKING DRUG DESIGN HYDROPHOBIC ENCLOSURE SCORING FUNCTIONS FLEXIBLE DOCKING PDBBIND DATABASE METALLOPROTEINS DISCOVERY CHARGES