Enhancing Generalizability in Protein-Ligand Binding Affinity Prediction with Multimodal Contrastive Learning

Zenodo2024-01-29 更新2026-04-07 收录

药物发现

蛋白质-配体结合预测

数据链接：

https://zenodo.org/doi/10.5281/zenodo.10578647 数据链接链接失效反馈

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资源简介：

The data sets for training ConBAP

创建时间：

2024-01-29

Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase

药物发现

机器学习

HIV-integrase is an important drug target because it catalyzes chromosomal integration of proviral DNA towards establishing latent infection. Computer-aided drug design has immensely contributed to id

DataCite Commons2022-05-18 更新120

Estrogen receptor sdf datasets

药物发现

分子建模

training and test sets for manuscript

DataCite Commons2020-08-29 更新100

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in - vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

药物发现

抗癌研究

A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfami

DataCite Commons2025-11-12 更新70

A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods

药物发现

机器学习

The 3C-like Proteinase (3CLpro) of novel coronaviruses is intricately linked to viral replication, making it a crucial target for antiviral agents. In this study, we employed two fingerprint descripto

DataCite Commons2024-09-09 更新100

Kamyar-zeinalipour/Protein-drug-pair-v2

药物发现

生物信息学

该数据集包含了化合物的化学信息（如化学文摘服务号（ChEMBL ID）、标准SMILES表示）、生物目标信息（如目标ChEMBL ID、首选名称）、生物序列信息（如生物体、蛋白质序列）等。数据集分为训练集和测试集，其中训练集包含了304,138个示例，测试集包含了10,782个示例。数据集的总体大小为468,177,230字节。

Hugging Face2024-12-26 更新90

Enhancing Generalizability in Protein-Ligand Binding Affinity Prediction with Multimodal Contrastive Learning

资源简介：

相关数据集