alvaDesc
alvaDesc is a cheminformatics software for the calculation and analysis of molecular descriptors, fingerprints, and structural patterns for QSAR, QSPR, read-across, and machine learning applications. It computes more than 5,000 molecular descriptors (0D–3D), including constitutional, topological, geometrical, electronic, physicochemical, and fragment-based descriptors.
The software also generates molecular fingerprints and structural pattern counts for similarity analysis, clustering, and classification. Integrated tools support descriptor filtering and correlation analysis for robust and reproducible modeling.
alvaDesc integrates seamlessly with KNIME and Python, enabling efficient connection to external data analysis and machine learning workflows. It is widely used in academic and industrial research and supported by extensive documentation and scientific publications.
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Schrödinger
Transform drug discovery and materials research with advanced molecular modeling. Our physics-based computational platform integrates differentiated solutions for predictive modeling, data analytics, and collaboration to enable rapid exploration of chemical space. Our platform is deployed by industry leaders worldwide for drug discovery, as well as for materials science in fields as diverse as aerospace, energy, semiconductors, and electronics displays. The platform powers our own drug discovery efforts, from target identification to hit discovery to lead optimization. It also drives our research collaborations to develop novel medicines for critical public health needs. With more than 150 Ph.D. scientists on our team, we invest heavily in R&D. We’ve published over 400 peer-reviewed papers that demonstrate the strength of our physics-based approaches, and we’re continually pushing the limits of computer modeling.
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SYNTHIA Retrosynthesis Software
Expert-coded by chemists and engineered by computer scientists, SYNTHIA™ Retrosynthesis Software enables scientists to quickly find and easily navigate innovative and novel pathways for novel and published target molecules.
Quickly and efficiently scan hundreds of pathways to help you identify the best option according to your needs.
Explore the most cost-effective routes to your target molecules with state of the art visualization and filtering options.
Easily customize search parameters to eliminate or promote reactions, reagents or classes of molecules.
Explore unique and innovative syntheses that may be unknown for building your desired molecule.
Easily generate a list of commercially available starting materials for your synthesis.
Benefit from ISO/IEC 27001 Information Security Certification to guarantee the confidentiality, integrity, and protection of your data.
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alvaBuilder
alvaBuilder is a no-code de novo molecular design software for generating novel chemical structures that satisfy user-defined structural, physicochemical, and modeling constraints. It enables the creation of new molecules starting from scratch or by evolving existing structures using fragment-based and rule-driven approaches.
alvaBuilder integrates seamlessly with QSAR/QSPR workflows, allowing users to guide molecule generation using predictive models, descriptor ranges, and property targets. The software supports medicinal chemistry, lead optimization, and virtual screening tasks by efficiently exploring chemical space while maintaining chemical feasibility and interpretability.
alvaBuilder is designed for research and industrial applications where transparent, controllable, and reproducible molecular generation is required.
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