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Free Webinar: Adverse Drug Reactions and Drug Delivery

Adverse drug reactions (ADRs) are not only a significant concern in public health but also one of the main challenges in drug discovery. This is especially true for anti-cancer drug development, which is slow and costly; ADRs can also be the cause of drug withdrawals from the market. The interactions of anti-cancer drugs at off-target sites in the body may result in a wide range of undesired effects that occur through complex biological mechanisms and may turn out severe enough so that they result in hospital admissions. A suitable drug delivery system cannot only improve the effectiveness of a drug but also serve to reduce its adverse reactions.

In this BioSolveIT Webinar, Laleh will discuss case studies, where the application of computational simulations has aided. This covers the analysis of a drug mechanism of action at potential off-target sites, or designing and evaluating specific drug delivery systems to mitigate the unwanted impact of chemotherapeutic agents.

Join us for an interesting twist on computational drug discovery methods and vivid discussions!

Introducing: Substructure Searches in Ultra-Large Chemical Spaces with SpaceMACS

We are excited to introduce our new substructure matching tool SpaceMACS — an highly innovative method to retrieve compounds containing a desired molecular motif from ultra-vast Chemical Spaces. The new command-line tool is an enabling powerhouse for molecular substructure-driven drug discovery campaigns such as fragment-based projects.
SpaceMACS has originated in works at the University of Hamburg and, together with the FTrees (fuzzy pharmacophores) and SpaceLight (molecular fingerprints) algorithms, it now completes the trinity of Chemical Space exploration tools that address modern drug discovery challenges.

SpaceMACS's capabilities exceed that of an ordinary exact substructure search: Given a query compound or a list of molecules, SpaceMACS can retrieve up to one million molecules containing the desired molecular motif. Even in situations where the identical structure is absent in the Chemical Space, SpaceMACS offers relevants candidates with minor deviations to ensure a fruitful outcome for your search.

Download and test SpaceMACS now, and see its impressive potential in the largest sources for commercially available, on-demand compounds.

Tailored Towards Your Needs — eXplore Space Update

eMolecules and BioSolveIT proudly present the third issue of eXplore — the trillion-sized make-on-demand Chemical Space. This version brings forth a plethora of enhancements, including the incorporation of novel reactions, an updated building block set, and a refined overall synthesis approach. The outcome is a staggering collection of 5 billion tangible and accessible molecules, each with the utmost relevance for drug discovery projects.
Certainly, we've seized the opportunity to delivr to you an accompanying revision of the well-received "Cookbook", incorporating the latest adjustments and innovations.

Learn more about the update as well as the latest strategic developments at eMolecules in our latest post.

Scientific Challenge Deadline: November 23rd

The deadline for BioSolveIT's Scientific Challenge is approaching!
Until November 23^rd 2023, you still have the possibility to submit your proposal for a drug discovery project. While the best project will win a research grant of 1000€, all accepted participants will receive a full-year access to all BioSolveIT applications and tools. Therfore, it's definitely worth to give it a try!

Hope to (virtually) see you soon!

        Your BioSolve-rs