Scaffold Hunter
Desktop

Scaffold Hunter

Allows intuitive hierarchical structuring, visualization and analysis of…

Allows intuitive hierarchical structuring, visualization and analysis of complex structure and bioactivity data. Scaffold Hunter reads data, for example, from biochemical screens, extracts chemically…

Mona
Desktop

Mona

Allows an intuitive interactive organization and exploration of chemical small…

Allows an intuitive interactive organization and exploration of chemical small molecule datasets on current desktop computer hardware. Mona is a generic, simple, and interactive compound browser and…

CGenFF
Web
Desktop

CGenFF CHARMM General Force Field

Performs atom typing and assignment of parameters and charges by analogy in a…

Performs atom typing and assignment of parameters and charges by analogy in a fully automated fashion. The CGenFF atom typer uses a programmable decision tree. Assignment of bonded parameters is…

ARQiv-HTS
Desktop

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…

NetDecoder
Desktop
Web

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…

TiD
Desktop

TiD

Identifies potential drug targets from bacterial proteome. TiD removes…

Identifies potential drug targets from bacterial proteome. TiD removes paralogous proteins, picks essential ones, and excludes proteins homologous with host organisms. It classifies proposed targets…

PaDEL-descripto…
Desktop

PaDEL-descriptor

Calculates molecular descriptors and fingerprints. PaDEL-descriptor was…

Calculates molecular descriptors and fingerprints. PaDEL-descriptor was developed using the Java language and consists of a library and an interface component. It currently calculates 797 descriptors…

PubChemQC
Dataset

PubChemQC

Provides a variety and diversity of molecular frameworks. PubChemQC is a…

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…

Chembench
Web

Chembench

Facilitates cheminformatics analyses. Chembench can be used by researchers for…

Facilitates cheminformatics analyses. Chembench can be used by researchers for curation, visualization, analysis, and modelling of chemo-genomics data. It is useful in chemical genomics, drug…

MEPSA
Desktop

MEPSA Minimum Energy Path Surface Analysis

Analyses energy landscapes from a transition state theory perspective. MEPSA…

Analyses energy landscapes from a transition state theory perspective. MEPSA provides features for the identification of all the barriers and minima of the landscape at once and the description of…

CDPs
Web

CDPs Consensus Diversity Plots

Represents the diversity of chemical libraries considering simultaneously…

Represents the diversity of chemical libraries considering simultaneously multiple molecular representations. CDPs helps the user to compare and classify data sets using diversity metrics. It permits…

Intercalate
Web

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…

CAPi
Desktop

CAPi

Predicts Apicoplast inhibitors against Plasmodium parasite. CAPi classifies the…

Predicts Apicoplast inhibitors against Plasmodium parasite. CAPi classifies the compounds as inhibitor or non-inhibitor against Plasmodium apicoplast. Five species of Plasmodium can infect and be…

DrugQuest
Web

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…

fraction-who-be…
Desktop

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…

SMARTS language
Dataset

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…

HEDD
Dataset

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…

Badapple
Web

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…

MOE
Desktop

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…

Lab Solvents
Mobile

Lab Solvents

Provides a reference list of solvents, with structures, names, physical…

Provides a reference list of solvents, with structures, names, physical properties, and auxiliary information about their health, safety and environmental impact. Lab Solvents is a reference-card…

Green Solvents
Mobile

Green Solvents

Provides a reference list of solvents, with auxiliary information about their…

Provides a reference list of solvents, with auxiliary information about their health, safety and environmental malignancy, and features for looking them up online. Green Solvents is a simple…

Valence
Mobile

Valence

It provides an interactive visual metaphor for the notions of bonding, whereby…

It provides an interactive visual metaphor for the notions of bonding, whereby atom-localised electrons come together to form covalent bonds, or form lone pair lobes. Valence is an education-focused…

Living…
Mobile

Living Molecules

Allows capturing, archiving and creating of molecular glyphs, which function…

Allows capturing, archiving and creating of molecular glyphs, which function like QR codes for chemical structures, reactions and data. Living Molecules is an iOS application that import chemical…

DSLD
Dataset

DSLD Dietary Supplement Label Database

Contains the full label contents from a sample of dietary supplement products…

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…

cApp
Desktop

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…

jCompoundMapper
Desktop

jCompoundMapper

Uses as an open source library for molecular fingerprinting with a focus on…

Uses as an open source library for molecular fingerprinting with a focus on machine learning and data mining applications. jCompoundMapper is a library for the decomposition of chemical graphs based…

JChem for…
Desktop

JChem for Office

Integrates structure handling and visualizing capabilities within a Microsoft…

Integrates structure handling and visualizing capabilities within a Microsoft Office environment. JChem for Office allows to make chemistry live in Office application and structures are fully…

KKB
Web
Desktop

KKB Kinase Knowledgebase

Contains kinase structure-activity and chemical synthesis data. KKB represents…

Contains kinase structure-activity and chemical synthesis data. KKB represents a gene-family wide implementation of the Eidogen-Sertanty's web-based technology for the capture, curation, and…

IMoleServer
Desktop

IMoleServer

Helps user to download molecular file from a computer to phone.

Helps user to download molecular file from a computer to phone.

OpenTrialsFDA
Dataset

OpenTrialsFDA

Works on making clinical trial data from the FDA (US Food and Drug…

Works on making clinical trial data from the FDA (US Food and Drug Administration) more easily accessible and searchable. OpenTrialsFDA extracts the relevant data from the FDA documents, link it to…

DemQSAR
Web
Desktop

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…

WENDI
Web

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…

DDNA
Web

DDNA

Makes an accurate representation of protein-DNA interactions. DDNA is based on…

Makes an accurate representation of protein-DNA interactions. DDNA is based on the distance-scaled, finite ideal-gas reference state (DFIRE) so that it is optimized for protein-DNA interactions. It…

FDA Online…
Dataset

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…

iATC-mHyb
Web

iATC-mHyb

Predicts the Anatomical Therapeutic Chemical (ATC) classes. It has been…

Predicts the Anatomical Therapeutic Chemical (ATC) classes. It has been established by hybridizing of the iATC-mISF method with the powerful iATC-mDO sub-predictor. iATC-mHyb outperforms the best…

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