Crystal structure of human Beta secretase complexed with inhibitor Descriptor: 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-

Protein Data Bank Japan2024-10-16 更新60

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

药物结合亲和力预测

基于结构的药物设计

Relative binding free energy (RBFE) prediction methods such as free energy perturbation (FEP) are important today for estimating protein–ligand binding affinities. Significant hardware and algorithmic

Figshare2020-01-28 更新50

Ligand binding to FARNESOID-X-RECEPTOR

蛋白-配体结构解析

基于结构的药物设计

Ligand binding to FARNESOID-X-RECEPTOR Descriptor: 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, COACTIVATOR PEP

Protein Data Bank Japan2024-11-06 更新100

Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors

肾素抑制剂

基于结构的药物设计

Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(

Protein Data Bank Japan2024-11-13 更新60

Data for: Structure based drug design of Pim-1 kinase followed by pharmacophore guided synthesis of Quinolone-based inhibitors

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