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Chemical Space Generation Exclusive Chemical Space Technology Chemical Space Docking® BioSolveIT provides expert medicinal and computational chemistry services to accelerate your drug discovery journey from concept to candidate. Precision Computational Services Additional Services Chemical Space Expansion What We Can Do For You.

Contract Research

As your team of experts in computational chemistry we help your medicinal chemists excel. Access our medicinal chemistry expertise and industry leading software suite as a service, and accelerate your drug discovery. 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? 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 visualizing selectivity - we will get you the answers you seek.

Let us convince you! Contact us for a free, no-obligation, and confidential evaluation or pilot project.

BioSolveIT Services
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Our Research Services

Space Generation

Your own Chemical Space is built from proprietary building blocks, reactions, and in-house chemistry.

Space Expansion

Existing Chemical Spaces are extended with additional chemistry to broaden their synthetically accessible coverage.

Chemical Space Docking®

Ultra-large Chemical Spaces are screened against your target to identify synthetically accessible, high-potential binders.

Scaffold Hopping

Alternative core structures are sampled for new chemotypes, address molecular liabilities, and help navigate intellectual-property constraints.

Lead Optimization

Data-driven molecular modifications support the improvement of potency, selectivity, and other project-relevant properties.

Virtual Screening

Structure- and ligand-based methods uncover diverse, promising hits for your target.

Target Analysis

Detailed binding-site assessment reveals druggable pockets, related targets, and potential anti-target liabilities.

Covalent Docking

Covalent compounds and diverse warheads are screened against your target using commercial or proprietary libraries.

Our Research Services

Exclusive Chemical Space Technology

Create Your Own Chemical Space

At BioSolveIT, we are trailblazers in creating individual, ultra-large Chemical Spaces. Leveraging over a decade of expertise, we have pioneered the development of vast combinatorial compound collections, surpassing 1020 molecular entries, which can be efficiently screened using our tools. The Spaces generated by our software are recognized as the largest compound sets among pharmaceutical companies.
Considering your in-house proprietary building blocks and chemistry knowledge, we tailor a unique Chemical Space that encompasses the full spectrum of synthesizable potentials as a source for ideation of accessible compounds.
  • You can read more about the perks of having your own in-house Chemical Space following this link.
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Chemical Space Expansion

Chemical Spaces can also be expanded using proprietary building blocks and reactions. This allows the chemical diversity surrounding a scaffold of interest to be systematically mapped and enriched with new analogs. Such an expansion opens access to synthetically accessible compounds that can be rapidly realized using external building blocks.
Space Expansion transforms a starting compound into a synthetically accessible universe of follow-up options by combining commercial chemistry with the customer’s proprietary knowledge.
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Chemical Space Docking®

The ability to explore Chemical Spaces is becoming more and more important in the drug discovery process. Today, BioSolveIT is already a leader in this field through its similarity-search technology and the possibility to screen billions of compounds (e.g. over 44 billion in the Enamine REAL Space). Given our experience in docking software, we are ready to go to the next level: Chemical Space Docking®. We do not only want to find virtual compounds of interest by means of similarity, we also want to dock these virtual products on the fly. Chemical Space Docking will be the next ground-breaking invention, which empowers medicinal chemists to find new structures. While this is not available as an end-user product yet, we already have the technical means and can offer you our services to perform Chemical Space Docking® based on your target and the Enamine REAL Space. For you this can be a giant leap forward in your drug design project.
Want to know more about Chemical Space Docking®? Read here.
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Chemical Space Docking and V-SYNTHES for screening of billion-sized Chemical Spaces

Scaffold Hopping and Fast Follow-Up

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 overlap, why not ask us for a free demonstration of the ideas we could generate specifically for you, and your project?
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Computational Drug Discovery Services

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 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 lists to pick from. Through your service agreement, you will have the benefit of access to our software technology, so every deliverable can help jump-start your own innovations.
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Virtual Screening

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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Target Analysis and Pocket Finding

We can mine the entire PDB to find and compare similar binding sites to your target of interest. This may reveal inhibitor chemotypes of related macromolecular structures, short-cutting 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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Covalent Docking

If you consider to target your protein with a covalent mechanism, then we have the right tools to tackle this challenge with you. We can process various covalent warheads and individually expand our molecule transformation to dock uncoventional motives. Commercially available compound catalogs or your own in-house libraries can be used as input for the virtual screening.
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Working with BioSolveIT has been exceptional – their skills and experience in computational and medicinal chemistry provided the perfect complement to the Vironika discovery team and helped us overcome numerous challenges. The virtual screening they performed identified a number of potent series for us that not only helped us break out into new Chemical Space, but also opened up interesting new opportunities in targeting other viral proteins. I recommend them without hesitation!
—
Dr. Troy Messick, Vice President, Vironika LLC

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