Approved Molecules - COD:2125

Figshare2019-08-22 更新2026-04-29 收录

HIV药物发现

计算药物化学

数据链接：

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资源简介：

In silico analysis data of 2-aminothiophenic compounds against HIV-1 protease, integrase and reverse transcriptase enzymes

创建时间：

2019-08-22

Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological Evaluation

多靶点激酶抑制剂发现

计算药物化学

Kinase inhibitors are widely used in antitumor research, but there are still many problems such as drug resistance and off-target toxicity. A more suitable solution is to design a multitarget inhibito

NIAID Data Ecosystem90

Pericoannosin A, a Polyketide Synthase–Nonribosomal Peptide Synthetase Hybrid Metabolite with New Carbon Skeleton from the Endophytic Fungus Periconia sp.

天然产物化学

HIV药物发现

Four new polyketide synthase–nonribosomal peptide synthetase (PKS–NRPS) hybrid metabolites, pericoannosin A (1), with an unusual hexahydro-1H-isochromen-5-isobutylpyrrolidin-2-one skeleton, and three

NIAID Data Ecosystem40

Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9

代谢物预测

计算药物化学

Cytochromes P450 3A4, 2D6, and 2C9 metabolize a large fraction of drugs. Knowing where these enzymes will preferentially oxidize a molecule, the regioselectivity, allows medicinal chemists to plan how

NIAID Data Ecosystem40

Endothelin receptor ligands in ChEMBL

药物靶点筛选

计算药物化学

Supplimentary data from "Endothelin" Davenport et al. Pharm. Rev. submitted Data for the A and B endothelin receptors was downloaded from ChEMBL 20 and ranked by potency. A data sheet includes those a

Figshare2016-01-20 更新60

816 multi-target compounds for AR and PTP1B

多靶点药物设计

计算药物化学

Dataset of 816 multi-target composites designed for AR and PTP1B in csv format. The database includes MOE-calculated Score values for AR and PTP1b and ADME-Tox properties

Figshare2023-08-11 更新40

Approved Molecules - COD:2125

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