Resources

Identification of prochlorperazine dimaleate as a Sortase A inhibitor from FDA libraries for MRSA infection treatment
Identification of prochlorperazine dimaleate as a Sortase A inhibitor from FDA libraries for MRSA infection treatment Kumar A, Chhabra S, Parkesh...
Understanding the substrate recognition and catalytic mechanism of methyl fucosidases from glycoside hydrolase family 139
Understanding the substrate recognition and catalytic mechanism of methyl fucosidases from glycoside hydrolase family 139 Zak McIver, Alicia...
Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies
Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies Herz A, Bissaro M, Esposito...
5′-Phosphorothioester Linked Cyclic Dinucleotides, Endo-S-CDNs, Displaying Impressive Antitumor Activities In Vivo when Dosed Subcutaneously
5′-Phosphorothioester Linked Cyclic Dinucleotides, Endo-S-CDNs, Displaying Impressive Antitumor Activities In Vivo when Dosed Subcutaneously...
Drug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegeneration
Drug Repurposing by Virtual Screening: identification of new already approved ROCK inhibitors as promising drugs to target neurodegeneration...
Unveiling the Potential of Morpholinium Surface Active Ionic Liquids for Epidermal Growth Factor Receptor Inhibition: Synthesis, Integrating Molecular Docking, Dynamics, and In Vitro Studies
Unveiling the Potential of Morpholinium Surface Active Ionic Liquids for Epidermal Growth Factor Receptor Inhibition: Synthesis, Integrating...
Machine Learning-Based 3D-QSAR Models for Predicting the Estrogen Receptor-Binding Activity of Small Molecules
Machine Learning-Based 3D-QSAR Models for Predicting the Estrogen Receptor-Binding Activity of Small Molecules B.R, Bharath, Sreerupa Mitra,...
2D-QSAR driven design, molecular docking, molecular dynamics simulation and MM/GBSA studies on quinazoline derivatives for development of VEGFR-2 inhibitors
2D-QSAR driven design, molecular docking, molecular dynamics simulation and MM/GBSA studies on quinazoline derivatives for development of...
Discovery of a small molecule secreted clusterin enhancer that improves memory in Alzheimer’s disease mice
Discovery of a small molecule secreted clusterin enhancer that improves memory in Alzheimer’s disease mice Gul I, Isham IM, Najimudeen SM et al....
In silico discovery of dual-targeting molecules from Acalypha wilkesiana against hypertension and hyperglycemia
In silico discovery of dual-targeting molecules from Acalypha wilkesiana against hypertension and hyperglycemia Ikezu, U.M., Duru, C.E.,...
Virtual screening of azoles libraries: the search for potential anti‑mucormycotic agents using computational tools
Virtual screening of azoles libraries: the search for potential anti‑mucormycotic agents using computational tools Ahlam Haj Hasan,...
Integrated framework of fragment-based method and generative model for lead drug molecules discovery
Integrated framework of fragment-based method and generative model for lead drug molecules discovery Uche A. K. Chude-Okonkwo Intelligent...
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