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Dataset: Modeling of small molecule's affinity to phospholipids using IAM-HPLC and QSRR approach enhanced by similarity-based machine algorithms

Zenodo2023-11-29 更新2026-04-07 收录

ADME预测

计算化学建模

数据链接：

https://zenodo.org/doi/10.5281/zenodo.14266449 数据链接链接失效反馈

官方服务：

资源简介：

Dataset for publication

应用场景：

创建时间：

2023-11-29

ADME预测

药物发现

sj-xls-2-jbx-10.1177_24725552211017520 for Validating ADME QSAR Models Using Marketed Drugs by Vishal Siramshetty, Jordan Williams, Ðắc-Trung Nguyễn, Jorge Neyra, Noel Southall, Ewy Mathé, Xin Xu and

DataCite Commons2024-08-28 更新80

MOESM3 of An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding

蛋白质-DNA结合预测

计算化学建模

Additional file 3. File containing the R functions and scripts to create the integrative model.

Figshare2019-06-06 更新40

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

原子分子光谱预测

计算化学建模

Data, machine learning software and fitted models to predict IR spectrum from 3D Molecular Structure.

Zenodo2024-09-04 更新30

ADME Prediction with KNIME: Development and Validation of a Publicly Available Workflow for the Prediction of Human Oral Bioavailability

ADME预测

口服生物利用度计算

In silico prediction of human oral bioavailability is a relevant tool for the selection of potential drug candidates and for the rejection of those molecules with less probability of success during th

NIAID Data Ecosystem60

ApexOracle precomputed embeddings and model weight

肽筛选预测

计算化学建模

Uploaded the model weight which is the version trained on all the peptides and used for peptide selection, may NOT perform well on small molecules

Zenodo2026-02-24 更新30