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Breakthrough Physics-Based and AI Technologies for Drug Discovery



Welcome to Molsoft LLC! Molsoft is a leading provider of software tools, databases and consulting services in the area of structural proteomics, bioinformatics, cheminformatics and drug design. Molsoft offers complete software solutions customized for academic labs, biotechnology or pharmaceutical company in the areas of computational biology and chemistry.

Molsoft is committed to continuous innovation, scientific excellence, the development of cutting edge technologies and original ideas.

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MolSoft's Products

Click here for a summary of MolSoft's Products and a Feature Comparison Chart

ICM-Pro Desktop Modeling

ICM-Pro is MolSoft's Main Desktop Modeling Software with tools for Molecular Modeling (Biased Probability Monte Carlo and Molecular Dynamics) and Docking.

ICM-Pro Homology Module

In the Homology Module you can search for homologys, build structure-based sequence alignments and build single- and multi- chain homology models including loops.

ICM-Pro Virtual Ligand Screening Module

ICM Virtual Ligand Screening (VLS) allows you to undertake high throughput structure- and ligand-based virtual screening on a local server or cloud.


ICM-Bio provides an environment for sequences, alignments, profiles, databases and connectivity with 3D structures with an alignment editor and annotator.


ICM-Chemist is a standalone suite of programs for chemical drawing and editing, chemical database generation, chemical searching, clustering, and enumeration.


ICM-Chemist-Pro is a standalone products containin 3D chemical tools, chemical superposition, 3D interactive ligand-receptor editing, and QSAR.


MolCart is a chemical cartridge which allows you to store large chemical compound libraries for searching and analysis. It uses a fast relational database which is freely available without any limitations.


ICM-Scarab is a software to easily store and disseminate many different forms of scientific data. Scarab contains tools for data mining, extraction, insertion and also has a built in electronic lab notebook.


MolScreen is a set of high quality 2D and 3D AI/ML models for a broad range of pharmacology and toxicology targets. The models can be used for lead discovery or counter screening.


Click here for a summary of MolSoft's Services.