Molecular dockingPredict binding poses and interactions for ligands, peptides and proteins towards their biological target
Protein and Ligand Structural AnalysisUnderstand ligand-protein interactions and predict ligand binding modes
Case study Accelerating discovery of a METTL3 inhibitor through efficient in silico design and prioritizationCresset Discovery provides molecular modeling expertise utilizing the application of proprietary in silico methods which, when combined with...
Citation Identification of prochlorperazine dimaleate as a Sortase A inhibitor from FDA libraries for MRSA infection treatmentIdentification of prochlorperazine dimaleate as a Sortase A inhibitor from FDA libraries for MRSA infection treatment Kumar A, Chhabra S, Parkesh...
Citation Understanding the substrate recognition and catalytic mechanism of methyl fucosidases from glycoside hydrolase family 139Understanding the substrate recognition and catalytic mechanism of methyl fucosidases from glycoside hydrolase family 139 Zak McIver, Alicia...
Citation 5′-Phosphorothioester Linked Cyclic Dinucleotides, Endo-S-CDNs, Displaying Impressive Antitumor Activities In Vivo when Dosed Subcutaneously5′-Phosphorothioester Linked Cyclic Dinucleotides, Endo-S-CDNs, Displaying Impressive Antitumor Activities In Vivo when Dosed Subcutaneously...
Citation Unveiling the Potential of Morpholinium Surface Active Ionic Liquids for Epidermal Growth Factor Receptor Inhibition: Synthesis, Integrating Molecular Docking, Dynamics, and In Vitro StudiesUnveiling the Potential of Morpholinium Surface Active Ionic Liquids for Epidermal Growth Factor Receptor Inhibition: Synthesis, Integrating...
Citation Machine Learning-Based 3D-QSAR Models for Predicting the Estrogen Receptor-Binding Activity of Small MoleculesMachine Learning-Based 3D-QSAR Models for Predicting the Estrogen Receptor-Binding Activity of Small Molecules B.R, Bharath, Sreerupa Mitra,...
Citation 2D-QSAR driven design, molecular docking, molecular dynamics simulation and MM/GBSA studies on quinazoline derivatives for development of VEGFR-2 inhibitors2D-QSAR driven design, molecular docking, molecular dynamics simulation and MM/GBSA studies on quinazoline derivatives for development of...
Citation Discovery of a small molecule secreted clusterin enhancer that improves memory in Alzheimer’s disease miceDiscovery of a small molecule secreted clusterin enhancer that improves memory in Alzheimer’s disease mice Gul I, Isham IM, Najimudeen SM et al....
