BioSolveIt

BioSolveIT is a drug discovery software company with over two decades of experience crafting user-friendly, scientifically rigorous tools for virtual drug discovery. Their platforms are designed to help chemists, pharmaceutical researchers, and academic groups efficiently advance their projects — from early-stage virtual screening and fragment-based design through to large-scale compound exploration — without requiring a steep learning curve.

Rather than relying on brute-force data processing, BioSolveIT employs a combinatorial chemistry approach that enables the efficient screening of trillion-sized compound collections in a fraction of the time, without compromising result quality. Their software is trusted by Fortune 100 pharmaceutical companies including Bayer, Roche, Merck, and BASF, and their work is cited in thousands of scientific publications worldwide.

Core Software Platforms

• SeeSAR — An intuitive, visual drug design dashboard covering every step of the drug discovery process, from virtual screening to fragment-based design. SeeSAR fosters ideation in an interactive and comprehensive way, making molecular modeling tasks accessible to every chemist.
• infiniSee — A Chemical Space navigation platform that finds molecules of interest in screening libraries or Chemical Spaces of near-infinite size. Based on similarity searching, infiniSee returns unexpectedly relevant molecules given a template or query compound.
• infiniSee xREAL — An exclusive access point to Enamine's largest catalog of accessible, drug-like compounds. Users can browse through trillions of candidates conveniently and efficiently on their own hardware.
• HPSee — A scalable virtual screening workflow environment that empowers teams with seamless access to high-performance computing. HPSee enables job orchestration, workflow optimization, and upscaled screening capabilities within a comfortable timeframe.

Component Technologies

• Chemical Space Docking® — BioSolveIT's proprietary approach to structure-based exploration of billions or more compounds, mining the best drug candidates with exceptional efficiency by working from molecule clusters rather than enumerating individual structures.
• HYDE — Scoring component for evaluating molecular interactions.
• FlexX — Docking engine for structure-based drug design.
• FlexS — Molecular superposition tool for ligand-based approaches.
• FastGrow — Pocket exploration tool for fragment growing.
• Conformator — 3D molecule ensemble generation.
• FTrees — Pharmacophore similarity searching.
• SpaceLight — Analog searching within Chemical Spaces.
• SpaceMACS — Substructure matching across large compound collections.
• CoLibri — Tool for building and generating custom Chemical Spaces.

Key Capabilities and Differentiators

• Efficient screening of ultra-large, trillion-sized Chemical Spaces using combinatorial chemistry rather than exhaustive enumeration.
• Platforms designed for a wide range of users — from pharma industry professionals and veterans to academics and beginners — with clean, intuitive interfaces that minimize the need for training.
• Multiplatform software available for direct download, enabling rapid deployment and immediate use.
• Solutions tailored for specific use cases including AI-driven approaches, academic research groups, and custom Chemical Space generation.
• Long-standing collaboration history with leading global pharmaceutical and chemical companies, underpinning the scientific credibility and reliability of the platform.
• Results backed by science, offering detailed and precise outputs to support informed decision-making at every stage of drug discovery.

BioSolveIT's suite of platforms and components provides a comprehensive, end-to-end environment for modern virtual drug discovery, combining speed, scientific depth, and ease of use to help research teams at all levels achieve meaningful results.