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Need to identify novel hits against your target? We have the expertise plus some of the most powerful de novo design methods available. Our docking and scoring algorithms have been shown to perform exceptionally well in generating hits against a broad range of targets, and have been rated amongst the top performers in this area. Should an Xray not be available, our fuzzy similarity search generates diverse hits that other methods would have missed. Top notch clustering and XXL-virtual screening hardware combined with years of medicinal chemistry experience perfect our offering.

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With an in-depth understanding of your particular areas of chemistry focus and expertise, virtual libraries can be designed, enumerated, filtered and screened to prioritize, chemically accessible ideas for you to work from. We can factor in commercially available fragments from reliable suppliers and combine them in chemically reasonable ways to mine for new leads, whilst keeping an eye on physico-chemical properties or structural motifs to help optimise your compounds. Plus we have a great network of partners that allows us to go way beyond the computation but offer you an all-round hassle-free package – tailored exactly to your specification and your needs.

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SAR analysis and lead optimization

Understanding SAR, optimizing leads and increasing potency is made easier with our proprietary visual affinity technology. Ideas can be generated, modified and scored on the fly. We can go way beyond a black box-approach to services. Our suggestion is to maximize synergies by brainstorming ideas, factor in your needs and constraints and deliver solutions that will engage your chemists rather than leave them with mere lists to pick from. Through your service agreement you will have the benefit of access our software technology, so every deliverable can help jump-start your own innovations.

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scaffold hopping and fast follower

Our fragment-based design technology is industry-leading. With amazing speed, we can replace a central template, link fragment hits, or grow in various directions to explore additional sub-pockets. Why is speed so important? Medicinal chemists have creative minds: if processing takes hours, this inhibits that creativity. Our technology enables the exploration of many new ideas, so whether you need to replace a liability for ADMET or IP reasons, why not ask us for a free demonstration of the ideas we could generate specifically for you and your project?

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target analysis and informatics

We can mine the entire PDB to find and compare similar binding sites to your target of interest. This may reveal inhibitor chemotypes of these related macromolecular structures, shortcutting the hit discovery process. We can also use this information to predict potential tox pitfalls due to structurally similar anti-target binding sites. We can also discover novel binding sites and assess their druggability.

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BioSolveIT Services now available!

Our aim is to be the expert computational chemistry team that helps your medicinal chemists excel. Access our Med-Chem expertise and industry leading software suite as a service and accelerate your drug discovery research through optimization and towards clinical candidate nomination. Working as an integrated part of your project team, we will use our decades of experience and deploy our proprietary solutions across the whole drug discovery process to help you achieve your goals.

Do you have an in-house chemistry team looking for new inspiration, or an outsourced project team that needs support? We offer highly flexible and customized solutions, so whether your needs are large or small, we would love to hear from you. Our solutions are tailored towards cracking the toughest nuts in small molecule discovery – from protein-protein interactions, overcoming toxicity and ADME issues, to understanding and visualising selectivity, we will get you the answers.

Let us convince you! Contact us for a free, no-obligation and confidential evaluation or pilot project – all we need is a crystal structure or a hit structure.

BioSolveIT Services – innovation at work


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