Mykola ProtopopovFeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment…In the realm of computational drug discovery, predicting the interaction between proteins and ligands remains a significant challenge…Sep 5Sep 5
Mykola ProtopopovComputational screening combined with well-tempered metadynamics simulations identifies potential…Type-II transmembrane serine proteases (TMPRSS2) are multifunctional proteases implicated in various diseases, including viral infections…Jul 29Jul 29
Mykola ProtopopovMolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug…Modern distribution-learning based generative models offer a powerful approach to de novo drug design, enabling the creation of novel…Jul 7Jul 7
Mykola ProtopopovStructure-based virtual screening of vast chemical space as a starting point for drug discoveryVirtual screening has extended beyond the constraints of tangible molecules, it enables to search for leads among billions of easily…Jun 23Jun 23
Mykola ProtopopovPoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to…Classical docking relies on physical and chemical principles to predict interactions, using scoring functions to evaluate binding…Jun 9Jun 9
Mykola ProtopopovVirtualFlow 2.0Drug discovery platforms enabling ultra-large virtual screensMay 26May 26
Mykola ProtopopovComputational approaches streamlining drug discoveryDespite the thorny path of development, approbation, and implementation with a duration of more than 50 years, computational approaches…Apr 20Apr 20
Mykola ProtopopovREDOCKING THE PDBOver the past decades, various groups of scientists and companies have developed many tools for molecular docking. These tools include a…Jan 28Jan 28
Mykola ProtopopovExtracting medicinal chemistry intuition via preference machine learning. Article reviewThe article ‘Extracting medicinal chemistry intuition via preference machine learning’ explores the innovative application of Artificial…Jan 14Jan 14