aidd
Datasets
All datasets matching “aidd”Apo2Mol_Dataset
Apo2Mol Dataset
This repository hosts the dataset for Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models [Paper, Github].
Overview
Apo2Mol Dataset is a structure-based drug design (SBDD) resource developed for pocket-based 3D ligand generation under protein structural dynamics.
It contains 24,601 paired apo-holo protein structures, along with their associated ligands and corresponding binding pockets, and includes a predefined… See the full description on the dataset page: https://huggingface.co/datasets/AIDD-LiLab/Apo2Mol_Dataset.GatorAffinity-DB
GatorAffinity-DB Structure Dataset
This repository hosts the dataset for GatorAffinity. It contains large-scale synthetic structural data of protein–ligand complexes annotated with experimental binding affinities.
Dataset Overview
GatorAffinity-DB provides synthetic protein–ligand complex structures paired with binding affinity measurements from BindingDB. The dataset comprises:
456,526 unique protein-ligand complexes with experimental affinity measurements (BindingDB)… See the full description on the dataset page: https://huggingface.co/datasets/AIDD-LiLab/GatorAffinity-DB.GatorAffinity-Processed-For-Pretraining
GatorAffinity Pre-training Dataset
Overview
This repository contains the synthetic pre-training dataset for GatorAffinity, a comprehensive collection of protein-ligand binding affinity data with 3D structural information. The dataset includes binding affinity measurements from three different experimental methods: Kd (dissociation constant), Ki (inhibition constant), and IC50 (half-maximal inhibitory concentration).
Dataset Description
File… See the full description on the dataset page: https://huggingface.co/datasets/AIDD-LiLab/GatorAffinity-Processed-For-Pretraining.aid_diversion