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...
Article In Silico Library Enumeration in Flare™: Using prebuilt and custom reactions to ‘synthesize’ heterobifunctional moleculesWhat is library enumeration? Library enumeration is a useful tool to build virtual compound libraries for in silico experiments, such as virtual...
Citation Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation MethodologiesModular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies Herz A, Bissaro M, Esposito...
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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 Drug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegenerationDrug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegeneration...
Article Benefits of the new Spark™ Agrochemical DatabaseWe have created a new Spark database based on PubChem Agrochemical classification, which will be of value to our Agrochemical research and will...
Publication Application of Free Energy Perturbation (FEP) Methodology for Predicting the Binding Affinity of Macrocyclic JAK2 Inhibitor Analogues of PacritinibAbstract Pacritinib, an orally bioavailable macrocyclic inhibitor of Janus Kinase 2, has shown efficacy for the treatment of myelofibrosis....
Ebook Driving Innovation with Computational SolutionsFrom Biology Insight to Novel Therapeutics Intelligent computational solutions generate an information stream of data insights at every stage...
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...
