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 of 3D coordinates and…
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…

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.

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.

CLEVER
Desktop
GLARE
Desktop

GLARE Global Library Assessment of REagents

A software that facilitates and improves the design of chemical combinatorial…

A software that facilitates and improves the design of chemical combinatorial libraries.

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

An effective tool to enumerate and profile virtual compounds.

An effective tool to enumerate and profile 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.

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