In Silico Molecular Discovery | State-of-the-Art molecular discovery

At In Silico Molecular Discovery, we undertake research and consultancy in new product development, as well as discoveries around finding new materials, new compounds and new uses at the molecular level.

This is made possible by over 30 years of experience, combining domain expertise and wet lab experience with state-of-the-art cheminformatics tools (such as cluster analysis and pattern recognition) — enabling breakthrough discoveries and delivering powerful, tailored solutions to meet our clients’ unique needs.

Although primarily operating in the virtual world, our approaches are firmly grounded in practical outcomes — transforming conceptual ideas and hypotheses into wet lab environments for validation and real-world application. Focused and solution-driven, we excel at problem-solving and deliver highly innovative, practical solutions to our clients’ most complex challenges.

Evolution and dataset creations, all sorts

We use a number of evolutionary techniques where molecular structures can “evolve” through virtual mutation and selection based on fitness criteria (e.g., drug-likeness, binding affinity). It’s a way of creating new virtual molecules but with certain restrictions such as limiting the molecular weight and molecular complexity ranges and “growing them” into new virtual chemical structures.

Below is a dynamic example: starting with an alkaloid (compound A) on top as the “seed compound” we create a selection of virtual molecules based on various evolutionary fitness criteria that progresses (middle image) to a difluorinated derivative (compound B) on bottom:

The evolutionary phase can generate 1000 or millions of potential new virtual compounds which can be probed further to find useful and interesting functionality

In an era of big data, researchers often face data overload, making it difficult to extract meaningful insights. We specialize in small dataset analysis, where focused, high-quality data allows for more manageable and interpretable inferences.

By leveraging over 30 years of expertise in organic chemistry, 2D/3D molecular analysis, cheminformatics, and AI-driven approaches, we uncover hidden opportunities even in deeply mined, exhausted, or retired datasets. This enables the discovery of new and valuable leads that others may overlook, enhancing drug and molecular discovery through precision-driven analysis rather than sheer data volume.

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Who We Are
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https://insilicomoleculardiscovery.com.
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Changes to This Privacy Policy
We may update this privacy policy from time to time.
Any changes will be reflected on this page, with the last updated date.
Last Updated: [2025]