Gathers information about mapping chemical-genetic (CG interactions) in yeast. MOSAIC includes CG interaction data, mode-of-action predictions and chemical structural information for characterized and uncharacterized compounds. Searches can be made by CG profiles, gene and bioprocess-level target predictions. This resource can serve as a starting point for discovering new probes with specific modes-of-action or further characterization of novel compounds.
Gathers epigenetic drug datasets derived from laboratory experiments. HEDD is organized according five main dataset types: (i) drug, (ii) target, (iii) disease, (vi) high-throughput and (v) complex. Searches can be made by using unlimited condition query for datasets using drug names, diseases and experiment types. The repository aims to improve knowledge about the mechanism of action of epigenetic drugs at a systematic level.
Allows users to identify combinations with greater antitumor activity than either agent alone. On the NCI ALMANAC database, promising combinations could be selected for further evaluation in vitro or in human tumor xenografts models. By screening only approved drugs with proven activity and established safety profiles, combinations identified from this database offer potential for rapid translation into Investigational New Drug (IND)-exempt clinical trials.
Prioritizes drugs and small molecule compounds using drug-induced transcriptomic signatures. Drug Gene Budger chooses a target gene, and interacts with the ranked list of small molecules returned as the query results. It offers more than 4 800 drugs and small molecule compounds and over 36 523 000 significant drug-gene associations. This platform allows users to obtain a list of small molecules able to produce the desired expression effect.
Collects antifungal drug resistance mechanisms such as amino acid substitutions, tandem repeat sequences and genome ploidy. MARdy contains unique entities for gene, organism, genome ploidy, amino acid substitution and tandem repeat presented in dedicated tables. The different entities are related with the support of linker tables. The interface offers a search panel with predictive text, a link to the complete database and a BLASTn sequence input panel.
Provides information about Marine Sponge Compounds Interactions. DESMSCI is a public web-based knowledge base that integrates and allows exploration of information about sponge natural products and their potential biological and chemical association. The database is compiled from the published literature available in PubMed and complemented by the information from other resources. Users can explore various types of information about sponge natural products at chemical, biological and molecular levels.
Provides a variety and diversity of molecular frameworks. PubChemQC is a large-scale molecular electronic structure database based on first-principles quantum chemistry methods. This resource can be useful for various chemical studies such as search and data mining for materials and drugs, training machines by large datasets, and data-driven chemical studies. PubChemQC was constructed on the Density Functional Theory (DFT) method at the B3LYP/6-31G* level
Consists of a drug repositioning data set. eRepo-ORP facilitates the orphan drug research. It was built on the results of a large-scale pocket matching between target sites for known drugs and those binding pockets identified in proteins linked to rare diseases. This database can serve to identify potential therapeutics for orphan diseases. It is searchable by the disorder name and identification according to Orphanet, as well as the DrugBank identifier.
Provides access to target-focused combinatorial libraries of new potentially active compounds. The database stores, in the SMILE format, compounds generated using a tool for combinatorial libraries enumeration with optimization of the compound structures using machine learning (ML) methods.
Specifies substructural patterns in molecules. The SMARTS line notation is expressive and allows extremely precise and transparent substructural specification and atom typing. SMARTS is related to the SMILES line notation that is used to encode molecular structures and like SMILES was originally developed by David Weininger and colleagues at Daylight Chemical Information Systems.
Allows the exploration of these important areas of drug discovery dynamically online. AtlasCBS can be a useful resource for researchers in the drug discovery process such as: the analysis and comparison of the contents of different databases, polypharmacology, fragment-based ligand design strategies, drug discovery trajectories and others. It allows graphical visualization of database contents as pages in a map-like environment, with different variables and scales.
Gathers information on enzybiotics studies. EnzyBase is an online resource containing more than 1100 enzybiotics from over 200 natural sources. It provides a platform for current users to comprehensively and conveniently research enzybiotics and can be useful for exploring and designing novel enzybiotics for medical use.
Allows the study of health risks and induced pathobiology associated with hazardous substances administered to laboratory animal modes. HazARD is a central repository of information used when performing risk assessment for rodent studies involving the administration of hazardous substances: infectious agents (bacterial, viral, and recombinant agents), toxins, and chemicals. It can facilitate comparison of the pathobiology induced by a hazardous substance across humans, rodents, and select other animal species. HazARD is part of PHIDIAS.
Contains the full label contents from a sample of dietary supplement products marketed in the U.S. DSLD contains data from two sources nutrient information taken from dietary supplement labels collected from respondents in National Health and Nutrition Examination Survey (NHANES) and additional label data obtained by NHANES nutritionists. It can be used to obtain ingredients reported on the dietary supplement label and as a source of information about default data for generic dietary supplements.
Contains a comprehensive list of computer-aided drug design (CADD) software, databases and web services. Click2Drug classifies tools according to their application field, trying to cover the whole drug design pipeline. Users can enhance the database. It contains around 721 tools links.
Represents the most recent drug listing information (the drug labels and other drug-specific information) that companies have submitted to the Food and Drug Administration (FDA). FDA Online Label Repository contains drug labelling and other information which have been reformatted to make it easier to read but its content has neither been altered nor verified by FDA. The drug labelling on this web site may not be the labelling on currently distributed products or identical to the labelling that is approved. Most OTC drugs are not reviewed and approved by FDA, however they may be marketed if they comply with applicable regulations and policies described in monographs.
Offers a set of neutral compounds which can be considered fragment-like from a drug discovery perspective. FreeSolv is composed of about 650 entries, updated from calculated and experimental hydration free energies. It allows easy automated use via programs and scripts, and contains a variety of supporting files including molecular structures, topology and coordinate files, parameter files, for instance.
Informs users about simulated molecular motions. DSMM is an online database that provides functionalities for finding and locating movies and animations from simulations of biomolecules. All movies collected in DSMM are results of simulations including molecular dynamics, Brownian dynamics, docking, energy minimization, nuclear magnetic resonance (NMR) refinement and quantum mechanics/molecular mechanics (QM/MM) calculations.
Facilitates visual browsing and inspection of a given chemical space. ChemMaps.com is a cheminformatics-powered webserver that permits users to search, mine, and visualize chemical space. The database includes a dedicated search bar (e.g., name, indications, pharmacological class), different visualization options (e.g., color option, zoom) and an interactive description panel including chemical properties such as logP or molecular weight and the chemical structure rendering of the selected molecule.