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Combinatorial library tools

Advances in virtual screening have created new channels for expediting the process of discovering novel drugs. Of particular relevance and interest are in silico techniques that enable the enumeration of combinatorial chemical libraries, generation…
PodlewskaEtAl20…
Dataset

PodlewskaEtAl2017

Provides access to target-focused combinatorial libraries of new potentially…

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…

AutoClickChem
Web
Desktop

AutoClickChem

Performs many click-chemistry reactions in silico. AutoClickChem can be used to…

Performs many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. It can predict ligands that can be…

DCDB
Dataset

DCDB Drug Combination Database

Collects and organizes information on drug combinations, with an aim to…

Collects and organizes information on drug combinations, with an aim to facilitate systems-oriented new drug discovery. These drug combinations are curated from approximately 140 000 clinical studies…

ChemCom
Desktop

ChemCom Chemical Comparator

Allows users to search and compare chemicals databases. ChemCom matches…

Allows users to search and compare chemicals databases. ChemCom matches chemical similarities by using the Tanimoto similarity score and four implemented algorithms. Each query can be stored…

HTS Navigator
Desktop

HTS Navigator

Analyzes and visualizes the results of high-throughput screening (HTS) of…

Analyzes and visualizes the results of high-throughput screening (HTS) of chemical libraries.

GLARE
Desktop

GLARE Global Library Assessment of REagents

Assists users in chemicals combinatorial libraries designing. GLARE is a free…

Assists users in chemicals combinatorial libraries designing. GLARE is a free software, based on a deterministic greedy procedure, which allows a multi-criterion filtering of reagents according to…

CCLab
Desktop

CCLab Combinatorial Chemistry Laboratory

For combinatorial library design based on the multi-objective genetic algorithm.

For combinatorial library design based on the multi-objective genetic algorithm.

ChemT
Desktop

ChemT

An open-source software for building chemical compound libraries, based on a…

An open-source software for building chemical compound libraries, based on a specific chemical template.

JEDA
Desktop

JEDA Joint Entropy-bases Diversity Analysis

Chooses the minimal subsets from chemical libraries that avoids the necessity…

Chooses the minimal subsets from chemical libraries that avoids the necessity of parameterization to the largest extent possible. JEDA allows users to define the size of the library that they wish to…

MS Combi
Desktop

MS Combi

Allows to create an exhaustive structure libraries concerning a well-defined…

Allows to create an exhaustive structure libraries concerning a well-defined chemical space for large scale predictive analysis. MS Combi is an automated combinatorial materials library generation.

LeadGrow
Desktop

LeadGrow

Provides features for focused combinatorial library generation and screening to…

Provides features for focused combinatorial library generation and screening to grow a lead molecule and generate large number of possibilities for lead optimization.

Library…
Desktop

Library synthesizer

Enumerates and profiles virtual compounds.

Enumerates and profiles virtual compounds.

SmiLib
Desktop

SmiLib

A free, platform independent software tool for rapid combinatorial library…

A free, platform independent software tool for rapid combinatorial library enumeration in the flexible and portable SMILES notation.

CLEVER
Desktop
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