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NVIK Useful Resources

Useful Resources

Sr.No Resource Description
1admetSAR3.0admetSAR 3.0 is a contrast learning based multitask graph neural network framework, which utilizes transformation rules and scaffold hopping optimization strategies to provide predictions on 119 ADMET endpoints.
2CDD databaseThe Collaborative Drug Discovery (CDD) Database is a collaborative "cloud-based" tool that aims to bring together neglected disease researchers and
other researchers from usually separate areas, to collaborate and to share compounds and drug discovery data in the research community.
3ChEBIChemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on 'small'
chemical compounds.
4ChEMBLAn Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds.
5ChemSpiderChemSpider is a free chemical structure database providing fast text and structure search access to over 32 million
structures from hundreds of data sources.
6COCONUTCOCONUT: the COlleCtion of Open NatUral producTs is a comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
7DeepPKUses 449 graph-level features for DMPNN (directed message passing neural network) based learning and bayesian hyperparameter optimization to provide predictions on 64 ADMET endpoints.
8DrugBankThe DrugBank database is an online resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive
drug target (i.e. sequence, structure, and pathway) information.
9EnamineEnamineStore is an e-commerce portal for online searching and ordering products by Enamine Ltd - a leading supplier of innovative chemistry
products for the drug discovery community. The online catalog contains more than 15 million small molecules, including building blocks, fragments,
and screening compounds.
10PubChemPubChem is a public repository for chemical molecules and their activities against biological assays. It comprises three interconnected databases:
(i) Compound (ii) Bioassay (iii) Substance.
11SwissSimilarityThe main purpose of SwissSimilarity is to provide user-friendly interface to perform ligand-based virtual screening of chemical libraries. By employing different molecular fingerprints, SwissSimilarity is able to retrieve compounds that are similar to query molecule.
12ZINCA free database of commercially-available compounds for virtual screening. ZINC contains over 35 million purchasable compounds in ready-to-dock,
3D formats.


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