Daigo Inoyama

Accelerating Lead Optimization away from Anti-Targets: Navigating the Structural Complexity of Promiscuous ADMET Proteins

Howook Hwang, Mee Y. Shelley, Andrew Placzek, Kevin R. DeMarco et autres

The development of a small-molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose translational risk. These anti-targets, often referred to …

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Structurally Enabling ADMET Anti-Targets via Induced Fit Docking and Free Energy Perturbation

Howook Hwang, Mee Y. Shelley, Andrew Placzek, Kevin R. DeMarco et autres

The development of a small-molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose translational risk. These anti-targets, often referred to …

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Structurally Enabling ADMET Anti-Targets via Induced Fit Docking and Free Energy Perturbation

Howook Hwang, Mee Y. Shelley, Andrew Placzek, Kevin R. DeMarco et autres

The development of a small-molecule suitable for clinical use involves optimization of ligand binding to an identified target protein but also frequently the reduction of binding to a variety of anti-target proteins known to pose translational risk. These anti-targets, often referred to …

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AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Pieter H. Bos, Fabio Ranalli, E. A. Flood, Shawn Watts et autres

The hit identification stage of a drug discovery program generally involves the design of novel chemical scaffolds with desired biological activity against the target(s) of interest. One common approach is scaffold hopping, which is the manual design of novel scaffolds based on …

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AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Pieter H. Bos, Fabio Ranalli, E. A. Flood, Shawn Watts et autres

The hit identification stage of a drug discovery program generally involves the design of novel chemical scaffolds with desired biological activity against the target(s) of interest. One common approach is scaffold hopping, which is the manual design of novel scaffolds based on …

us (code pays fourni par la source)

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Pieter H. Bos, Fabio Ranalli, E. A. Flood, Shawn Watts et autres

The hit identification stage of a drug discovery program generally involves the design of novel chemical scaffolds with desired biological activity against the target(s) of interest. One common approach is scaffold hopping, which is the manual design of novel scaffolds based on …

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Pruned Machine Learning Models to Predict Aqueous Solubility

Alexander L. Perryman, Daigo Inoyama, Jimmy S. Patel, Sean Ekins et autres

Solubility is a key metric for therapeutic compounds. Conversely, insoluble compounds cloud the accuracy of assays at all stages of chemical biology and drug discovery. Herein, we disclose naïve Bayesian classifier models to predict aqueous solubility. Publicly accessible aqueous solubility data were …

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A Preclinical Candidate Targeting Mycobacterium tuberculosis KasA

Daigo Inoyama, Divya Awasthi, Glenn C. Capodagli, Kholiswa Tsotetsi et autres

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JSF-3285, A Novel KasA Inhibitor for Tuberculosis

Joel S. Freundlich, David Alland, Matthew B. Neiditch, Glenn C. Capodagli et autres

Antitubercular Triazines: Optimization and Intrabacterial Metabolism

Xin Wang, Daigo Inoyama, Riccardo Russo, Shao-Gang Li et autres

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Structural basis of DSF recognition by its receptor RpfR and its regulatory interaction with the DSF synthase RpfF

Evan J. Waldron, Daniel J. Snyder, Nicolas L. Fernandez, Emily Sileo et autres

The diffusible signal factors (DSFs) are a family of quorum-sensing autoinducers (AIs) produced and detected by numerous gram-negative bacteria. The DSF family AIs are fatty acids, differing in their acyl chain length, branching, and substitution but having in common a cis-2 double …

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Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA

Pradeep Kumar, Glenn C. Capodagli, Divya Awasthi, Riju Shrestha et autres

Cell wall biosynthesis inhibitors have proven highly effective for treating tuberculosis (TB). We discovered and validated members of the indazole sulfonamide class of small molecules as inhibitors of Mycobacterium tuberculosis KasA—a key component for biosynthesis of the mycolic acid layer of the …

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