Creation of a virtual library of synthetic compounds for practical use in a molecular modelling study

Charles University, Pharmaceutical Faculty in Hradec Králové Department: Department of Pharmaceutical Chemistry and Pharmaceutical Analysis Candidate: Jitka Vávrová Supervisor: PharmDr. Marta Kučerová, Ph.D. Title of Diploma Thesis: Creation of a virtual library of synthetic compounds for practical use in a molecular modelling study Drug development is a process requiring the analysis of a large amount of data.Creating a virtual library of synthesized compounds provides access to primary data concerning structure, results of biological activity studies, and molecular descriptors necessary for drug- like prediction. Chemical databases are usually used in virtual screening, which is a modern strategy of Computer Assisted Drug Design (CADD). Molecular docking is one of the methods. Microsoft Excel was used to create the database, which includes different structural types, e.g., pyrazine, rhodanine, thiazolidin-2,4-dione, and 1,2,4-oxadiazole derivatives prepared in the research group Design and Development of New Antimicrobial Agents. Molecules are available in a spreadsheet containing all compounds in a line-notation ready-to- dock format. To demonstrate this database's actual usage, a molecular modelling study was performed using the software Molecular Operating Environment (MOE). This study..