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Matching quantum scores of input and output molecules from cyclosporine.

Figshare2015-12-03 更新2026-04-29 收录

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https://figshare.com/articles/dataset/_Matching_quantum_scores_of_input_and_output_molecules_from_cyclosporine_/1407462 数据链接链接失效反馈

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Matching quantum scores of input and output molecules from cyclosporine.

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2015-12-03

药物分子设计

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Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b

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Glutaminyl cyclase (hQC) has emerged as a new potential target for the treatment of Alzheimer’s disease (AD). The inhibition of hQC prevents of the formation of the Aβ3(pE)‑40,42 species which were sh

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Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure

结合自由能

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Binding free energy calculations using alchemical free energy (AFE) methods are widely considered to be the most rigorous tool in the computational drug discovery arsenal. Despite this, the calculatio

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Statistical results of CoMSIA models with different combinations of molecular fields.

定量构效关系建模

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Statistical results of CoMSIA models with different combinations of molecular fields.

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Structure–Activity Relationship of para-Carborane Selective Estrogen Receptor β Agonists

雌激素受体激动剂

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Selective agonism of the estrogen receptor (ER) subtypes, ERα and ERβ, has historically been difficult to achieve due to the high degree of ligand-binding domain structural similarity. Multiple effort

Figshare2021-06-28 更新10

Matching quantum scores of input and output molecules from cyclosporine.

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