Abstract
The article studies the development of methodology and results of validation of in silico 3D models of pharmacologically relevant target proteins on the example of protein kinase C theta. Using the IUPHAR / BPS database, information has been found about 5 reference inhibitors PRKCQ, recognized by the world scientific community. According to the received data, 3 most valid PRKCQ models (PDB-codes: 5F9E, 2JED, 4RA5) have been selected, which can later be used for docking of new inhibitors.
Highlights
The article studies the development of methodology and results of validation of in silico 3D models of pharmacologically relevant target proteins on the example of protein kinase C theta
According to the received data, 3 most valid PRKCQ models (PDB-codes: 5F9E, 2JED, 4RA5) have been selected, which can later be used for docking of new inhibitors
Разработана методика валидации in silico 3D-моделей фармакологически релевантных белков-мишеней, основанная на оценке суммы разностей средней, минимальной и максимальной энергий докинга референсных соединений и структурно близких к ним неактивных веществ
Summary
METHODOLOGY OF VALIDATION OF IN SILICO 3D MODELS OF PHARMACOLOGICALLY RELEVANT PROTEINS-TARGETS. Yanalieva Volgograd State Medical University, Volgograd, Russian Federation. Vasilyev Volgograd State Medical University, Volgograd, Russian Federation. Kochetkov Volgograd State Medical University, Volgograd, Russian Federation
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