all-descriptors

NIAID Data Ecosystem2026-03-13 收录

计算药物化学

分子描述符提取

数据链接：

https://figshare.com/articles/dataset/all-descriptors/17207411 数据链接链接失效反馈

官方服务：

资源简介：

all-descriptors.csv collects all physico-chemical descriptors of antimicrobials extracted from QSAR, QM, and MD calculations.

创建时间：

2022-03-24

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

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

MOESM5 of JPlogP: an improved logP predictor trained using predicted data

logP预测

计算药物化学

Additional file 5 .Â Occurrances of each atom-type in the training dataset.

NIAID Data Ecosystem30

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

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

all-descriptors

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