SimBioSys Inc.

SimBioSys is an expert in next-generation predictive software for chemists and life scientists working in the pharmaceutical and biotech industries and in academia

We develop software products in the areas of organic synthesis design, molecular docking and virtual screening. As recognised leaders in the field of rational drug discovery software, we work closely with our clients and customers to deliver state-of-the-art scientific solutions for drug discovery and chemistry teams that help them deliver better science and better results to their organisations. We deliver a consistently high level of results through a constant focus on innovation in our algorithms to provide improved throughput and accuracy in synthesis planning and modelling. Our algorithms are all underpinned by large, high quality, highly curated databases ensuring the best result possible.

Discover More, Create More

Our suite of retrosynthesis and modelling products can guide you to better and more effective results by helping you work in more creative and more efficient ways and achieve greater productivity.

Computer-Aided Synthesis Design

eHiTS (electronic High Throughput Screening) is a molecular docking software application. It provides useful input for structure-based drug discovery and drug design by predicting binding modes of small molecules to protein receptors, and offers a powerful tool for virtual high throughput screening. eHiTS approaches the docking problem by employing unique algorithms for pose generation and scoring and by utilizing a large body of publicly available experimental data.


Our eHiTS suite of modelling tools delivers a unique and powerful approach to flexible molecular docking, virtual screening and binding modes scoring. Whether your objective is high throughput screening, or high precision binding-mode prediction, our modelling solutions deliver accuracy with high performance. The eHiTS approach combines a fragment-based docking technique, with a sophisticated scoring method that is fine-tuned using massive curated databases of crystal structures and binding information. With special focus on ease of use and speed, this is a formidable addition to any modellerís toolkit.

Bringing latest generation predictive science to scientific design

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