15 datasets found

The ScaffoldGraph dataset is a collection of scaffolds and molecules.

The dataset used comprises of about 1000 screened singlet fission molecules from previous literature

The MOSES dataset is a benchmarking platform for molecular generation models. It contains a large collection of molecules with their 3D conformers calculated by RDKit.

Single-particle tracking dataset, containing trajectories of molecules, cells, or animals.

The Platinum dataset contains the best-in-class experimentally validated conformations for testing conformer generation software.

The GEOM-DRUGS dataset contains 27M conformations for 300k molecules, and it serves as a standard benchmark for the machine learning-based 3D molecular generators.

The Uni-Mol dataset contains 208M conformations for 12M molecules and 3.2M spatial structures of protein pockets.

The MoleculeNet dataset is a benchmarking platform for molecular machine learning.

The MOSES dataset is a large dataset of molecules, and the HIV dataset is a subset of the MOSES dataset containing 41127 molecules.

A collection of molecules with known activity against various proteases

A dataset of protease dataset containing molecules active against various protease in enzymatic assays from experimental pharmacology databases

Structure-based drug design (SBDD), which can be formulated as generating 3D molecules conditioned on protein pockets, is an important and challenging task in drug discovery.

Structure-based drug design (SBDD), which aims to generate molecules that can bind tightly to the target protein, is an essential problem in drug discovery, and previous...

The dataset used in this paper for regression task on atomization energies of molecules.

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...