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196 积分 2025-03-02 加入
Mapping Water Thermodynamics on Drug Candidates via Molecular Building Blocks: a Strategy to Improve Ligand Design and Rationalize SAR
12小时前
已完结
Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance
18小时前
已完结
WaterKit: Thermodynamic Profiling of Protein Hydration Sites
2天前
已完结
WaterKit: Thermodynamic Profiling of Protein Hydration Sites
2天前
已完结
WATsite: Hydration site prediction program with PyMOL interface
2天前
已完结
Modified Electrostatic Complementary Score Function and Its Application Boundary Exploration in Drug Design
5天前
已完结
Comparison of Molecular Recognition in Docking Versus Experimental CSD and PDB Data
6天前
已完结
Discovery of Novel 4,5-Dihydropyrrolo[3,4-c]pyrazol-6(2H)-one-Based Tubulin Inhibitors Targeting Colchicine Binding Site with Potent Anti-Ovarian Cancer Activity
6天前
已完结
Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase
6天前
已完结
Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions
6天前
已完结
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