A web server for protein cavity detection with ligandability and druggability prediction.
A web server for protein cavity detection with pharmacophore modeling, allosteric site identification and covalent ligand binding ability prediction.
A library of potential cavities on the human protein structures predicted by AlphaFold.
A web server for the prediction of allosteric sites on protein structures.
Deep learning model for acute oral toxicity (AOT) predicton of small molecules.
Prediction of human cytochrome P450 inhibition using a multi-task deep autoencoder neural network.
Deep learning model for drug-induced liver injury predicton.
Deep learning model for protein-protein interaction predicton.
A multiple-purposed program developed for structure-based de novo drug design and optimization.
A web server for predicting amyloid fibril-forming segments based on the microcrystal structure NNQQNY and the statistical residue-based potential KBP(Knowledge-based potential).
A web server for receptor-based pharmacophore modelling.
Prediction of protein-ligand binding affinities using the SCORE functions.
| Chem-Mapp | idrug | I-intepret |
|---|---|---|
| A web server for computational drug discovery based on the concept that compounds sharing high 3D similarities may have relatively similar target association profile. | An oneline interactive drug discovery and design platform. | I-interpret automatically interprets the chemical structure of a given organic molecule merely from its essential structural information, including element identities and three-dimensional coordinates of its component atoms. |
| PDBind | Pharm-Mapper | XLOGP3 |
| The PDBbind database provides a comprehensive collection of the experimentally measured binding affinity data for all types of biomolecular complexes deposited in the Protein Data Bank (PDB). | A web server for potential drug target identification with a comprehensive target pharmacophore database. | A method for fast calculation of logP. |
