Desktop app
RDKit RDKit

RDKit

Provides tools for cheminformatics, computational chemistry, and predictive…

Provides tools for cheminformatics, computational chemistry, and predictive modeling. RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python. RDKit provides…

SMARTS language SMARTS language

SMARTS language

Specifies substructural patterns in molecules. The SMARTS line notation is…

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…

Desktop app
Molecular Operating… Molecular Operating Environment

MOE Molecular Operating Environment

An integrated drug discovery software. MOE is able to track design ideas and…

An integrated drug discovery software. MOE is able to track design ideas and ligand modifications with property models, produce correlation plots to visualize Structure, Property, Activity…

Desktop app
Open Babel Open Babel

Open Babel

An open source chemistry toolbox. Open Babel is a chemical toolbox designed to…

An open source chemistry toolbox. Open Babel is a chemical toolbox designed to speak the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. It's an open,…

Web app
Intercalate Intercalate

Intercalate

Creates the 3D structure of DNA from the DNA sequence along with an…

Creates the 3D structure of DNA from the DNA sequence along with an intercalation site, and docks a ligand at the intercalation site. Intercalate is a state-of-the-art, robust and dedicated drug-DNA…

Human Epigenetic Drug… Human Epigenetic Drug Database

HEDD Human Epigenetic Drug Database

Focuses on the storage and integration of epigenetic drug datasets that were…

Focuses on the storage and integration of epigenetic drug datasets that were obtained from laboratory experiments that is essential for understanding the mechanism of action of these epigenetic drugs…

Desktop app
fraction-who-benefit fraction-who-benefit

fraction-who-benefit

Uses to learn about the fraction who benefit from a new treatment using…

Uses to learn about the fraction who benefit from a new treatment using randomized trial data. fraction-who-benefit includes (i) proving the plug-in estimator of the bounds can be inconsistent if…

Web app
Desktop app
DemQSAR DemQSAR

DemQSAR

A publicly available application for quantitative structure-activity…

A publicly available application for quantitative structure-activity relationship (QSAR) analysis. DemQSAR integrates the open source CDK library to compute various molecular descriptors and…

Desktop app
ARQiv-HTS ARQiv-HTS

ARQiv-HTS

Prepares and completes whole-organism screening at high-througput rates.…

Prepares and completes whole-organism screening at high-througput rates. ARQiv-HTS includes functions that fall into two categories - those applied to 'Pre-screening Assay Optimization' and…

Desktop app
cApp cApp

cApp

A Java application that aids handling and storage of information about…

A Java application that aids handling and storage of information about small-molecule compounds. With cApp, the user can appraise compounds with respect to their physico-chemical properties and…

Web app
Web Engine for… Web Engine for Non-obvious Drug Information

WENDI Web Engine for Non-obvious Drug Information

An integrative data mining tool for drug discovery using aggregate web…

An integrative data mining tool for drug discovery using aggregate web services. WENDI aims to build a full picture of potential biological activities of a chemical compound through the aggregation…

Desktop app
Web app
NetDecoder NetDecoder

NetDecoder

A network biology-based computational platform designed to integrate…

A network biology-based computational platform designed to integrate transcriptomes, interactomes and gene ontologies to identify phenotype-specific subnetworks. NetDecoder is based on network flow…

Web app
DrugQuest DrugQuest

DrugQuest

A text mining tool to find new associations between drugs. DrugQuest clusters…

A text mining tool to find new associations between drugs. DrugQuest clusters DrugBank records based on their textual information in a multidimensional vector space. We mainly apply partitional…

Web app
Bioassay-data… Bioassay-data associative promiscuity pattern…

Badapple Bioassay-data associative promiscuity pattern learning engine

An easy-to-use, readily interpretable algorithm and tool that can assist…

An easy-to-use, readily interpretable algorithm and tool that can assist scientists in navigating a complex scientific and informational landscape. In particular, Badapple is designed for rapid…

FDA Online Label… FDA Online Label Repository

FDA Online Label Repository

Represents the most recent drug listing information (the drug labels and other…

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…

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