Molsoft

Molsoft LLC is a leading provider of software tools, databases, and consulting services in the areas of structural proteomics, bioinformatics, cheminformatics, and drug design. Headquartered in San Diego, California, Molsoft delivers complete computational biology and chemistry solutions powered by breakthrough physics-based and AI technologies for drug discovery. The company serves a broad range of customers, including academic laboratories, biotechnology firms, and pharmaceutical companies, and is committed to continuous innovation, scientific excellence, and the development of cutting-edge technologies.

Molsoft's product portfolio spans desktop molecular modeling, virtual screening, homology modeling, cheminformatics, chemical database management, and AI/ML-based pharmacology and toxicology profiling. In addition to its software offerings, Molsoft provides expert consulting services across virtual screening, drug design and lead optimization, protein modeling, cheminformatics solutions, and custom software development.

Core Software Products

• ICM-Pro Desktop Modeling: Molsoft's flagship desktop modeling platform featuring tools for molecular modeling — including Biased Probability Monte Carlo and Molecular Dynamics methods — as well as molecular docking capabilities.
• ICM-Pro Homology Module: Enables users to search for homologs, build structure-based sequence alignments, and construct single- and multi-chain homology models, including loop modeling.
• ICM-Pro Virtual Ligand Screening (VLS) Module: Supports high-throughput structure-based and ligand-based virtual screening, deployable on a local server or in the cloud.
• ICM-Bio: Provides an integrated environment for working with sequences, alignments, profiles, and databases, with connectivity to 3D structures, an alignment editor, and an annotation tool.
• ICM-Chemist: A standalone suite for chemical drawing and editing, chemical database generation, chemical searching, clustering, and enumeration.
• ICM-Chemist-Pro: An advanced standalone product that extends ICM-Chemist with 3D chemical tools, chemical superposition, 3D interactive ligand-receptor editing, and QSAR modeling.

Data Management and AI/ML Tools

• MolCart: A chemical cartridge designed to store large compound libraries for searching and analysis, built on a fast relational database that is freely available without limitations.
• ICM-Scarab: A scientific data management platform for storing and disseminating diverse forms of scientific data, featuring tools for data mining, extraction, and insertion, as well as a built-in electronic lab notebook (ELN).
• MolScreen: A collection of high-quality 2D and 3D AI/ML models covering a broad range of pharmacology and toxicology targets, suitable for lead discovery and counter-screening applications.

Consulting Services

• Virtual screening campaigns to identify drug candidates from large compound libraries.
• Drug design and lead optimization services to refine and improve candidate molecules.
• Protein modeling services leveraging Molsoft's structural biology expertise.
• Cheminformatics solutions tailored to client needs.
• Custom software development for specialized computational chemistry and biology workflows.

Molsoft's integrated suite of products and services makes it a comprehensive partner for organizations seeking to accelerate drug discovery through advanced computational methods, from early-stage target identification through lead optimization.