comfa_D2_universal_model.zip

Figshare2019-09-06 更新2026-04-08 收录

3D-QSAR建模

多巴胺受体拮抗剂设计

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This is the universal CoMFA model for dopamine D2 receptor antagonists, constructed using Sybyl-X.<br>

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2019-09-06

Template CoMFA Applied to 116 Biological Targets

分子活性预测

3D-QSAR建模

Statistically acceptable 3D-QSAR models were effortlessly obtained, by application of automatic template CoMFA, for the vast majority, arguably more than 95%, of 116 biological targets. Among these ta

NIAID Data Ecosystem100

Induction of the Estrogen Specific Mitogenic Response of MCF-7 Cells by Selected Analogues of Estradiol-17β: A 3D QSAR Study

3D-QSAR建模

雌激素活性预测

Analogues of estradiol-17β (E2) have been evaluated for estrogen receptor (ER) binding affinity and mitogenic potential in the human breast cancer cell line MCF-7. These 42 compounds represent subtle

NIAID Data Ecosystem60

PLS results of CoMFA and CoMSIA models.

3D-QSAR建模

药物分子设计

PLS results of CoMFA and CoMSIA models.

Figshare2015-12-02 更新30

Polymerization Activity Prediction of Zirconocene Single-Site Catalysts Using 3D Quantitative Structure–Activity Relationship Modeling

催化剂活性位点

3D-QSAR建模

We have applied 3D-QSAR chemometric tools to analyze the polymerization activity of a series of analogous zirconocene catalysts with different substitution patterns in the cyclopentadienyl rings. The

NIAID Data Ecosystem60

A 3D QSAR Study on a Set of Dopamine D 4 Receptor Antagonists

三维定量构效关系

多巴胺受体拮抗剂设计

The molecular alignments obtained from a previously reported pharmacophore model have been employed in a three-dimensional quantitative structure−activity relationship (3D QSAR) study, to obtain a mor

NIAID Data Ecosystem50

comfa_D2_universal_model.zip

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