Tag: cheminformatics

ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.

The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information.

Drug-related information: medical indications, adverse drug effects, drug metabolism and Gene Ontology terms of the target proteins.

MetaNetX/MNXref is a database for reconciliation of metabolites and biochemical reactions to bring together genome-scale metabolic networks. The tools developed at MetaNetX are useful for accessing, analysing and manipulating metabolic networks. Meta ...

Kinase-Ligand Interaction Fingerprints and Structures database (KLIFS) is a database that revolves around the protein structure of catalytic kinase domains and the way kinase inhibitors can interact with them. Based on the underlying systematic and c ...

The Golm Metabolome Database (GMD) provides gas chromatography (GC) mass spectrometry (MS) reference spectra, reference metabolite profiles and tools for one of the most widespread routine technologies applied to the large scale screening and discove ...

This database contains information on microbial biocatalytic reactions and biodegradation pathways for primarily xenobiotic, chemical compounds. The goal of the EAWAG-BBD is to provide information on microbial enzyme-catalyzed reactions that are impo ...

An Interactive Database for Exploring and Developing RNA-Targeted Chemical Probes. R-BIND: The RNA-Targeted BIoactive ligaNd Database. The dataset includes only bioactive ligands with demonstrated activity in cell culture and/or animal models. This ...

RetroRules is a database of reaction rules for metabolic pathway discovery and metabolic engineering. RetroRules provides a complete set of reaction rules, extracted from public databases and expressed in the community-standard SMARTS format, augment ...

IDSM is an integrated database of small molecules.

ChemSpider is a freely available collection of compound data from across the web, which aggregates chemical structures and their associated information into a single searchable repository entry. These entries are supplemented with additional properti ...

A web-platform for sharing data and software for computational catalysis research.

Database of Chemical Constitutents of Smokeless Tobacco Products.

ZINClick is a virtual combinatorial database of over 16 million of 1,4-disubstituted-1,2,3-triazoles (Molecular Weight < 1000), each can be easily synthesized and it is at the same time new and patentable!

Database of commercially-available compounds for virtual screening and chemoinformatics

A database of molecular replacements for ligand design

A curated database of molecular tastants.

Curated database for skin sensitization assays.

Database of human autophagy modulators with specific pathway and disease information.

The Database of Natural Products for CAncer gene REgulation in Cancer Types.

CompoundDB4j is an Integrated Drug Resource of Heterogeneous Chemical Databases.

The Brazilian Compound Library (BraCoLi) a repository of chemical and biological information for drug design.

Database of compounds registered in the Open PHACTS platform, with structure similarity search. Look up chemical properties (SMILES).

Compilation, curation and exploration of a knowledgebase of environmental neurotoxicants specific to mammals. Neurotoxicants are an important class of hazardous chemicals.

FRCD (Food Risk Component Database) is a comprehensive food risk component database with molecular scaffold, chemical diversity, toxicity, and biodegradability analysis.

ATLASx is a computational map for the exploration of biochemical space ATLASx databases explore potential biochemical reactions within different chemical scopes: bioDB, bioATLAS, and chemATLAS.

Integrated large scale dataset facilitating Big Data analysis in chemogenomics.

Sigma-2 receptor selective Ligands Database is an online ligand database consisting of the Sigma-2 selective receptor ligand published since 1993. The S2RSLDB is based on structural 2D information as well as pharmacological and computed physicochemic ...

This database collects predicted drug targets in 150 pathogen species. The structural details of the drug mode of binding are also provided. Predictions are made using the information coming from drug-target three-dimensional complexes and by exploit ...

QSAR DataBank (QsarDB) is repository for (Quantitative) Structure-Activity Relationships ((Q)SAR) data and models. It also provides open domain-specific digital data exchange standards and associated tools that enable research groups, project teams a ...

First of its kind dye-sensitized solar cell database, aims to provide users with up-to-date information from publications on the molecular structures of the dyes, experimental details and reported measurements (efficiencies and spectral properties) a ...

The database revolves around the protein structure of catalytic PDE domains and the way PDE inhibitors can interact with them. It contains a systematic analysis of all phosphodiesterase (PDE) catalytic domain crystal structures present in the Protein ...

Adenosiland represents the first attempt of an integrated bioinformatics and chemoinformatics web-resource dedicated to adenosine receptors. This informatics platform provides a wide-ranging of structure based and ligand based query functions to faci ...

LOTUS (naturaL prOducTs occUrrence databaSe) is one of the biggest and best annotated resources for NPs occurrences available free of charge and without any restriction. Natural Products Online is an open source project for Natural Products (NPs) sto ...