@biosolveit
 Sankt Augustin, Germany
biosolveit.com
Joined March 2013
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It is very sad to learn that Martin Karplus passed away on Dec 28 at age 94. He was a scholar and pioneering chemical physicist with great contributions in many areas including molecular dynamics. We interacted many times starting from my graduate time at Harvard. His legacy is reinforced by the large number of coworkers who have also done much to advance computational science.
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Access 2.4 trillion of drug-like molecules with infiniSee xREAL! We are excited to release the terminal to Enamine Ltd. largest compound catalog that efficient mines the most relevant molecules based on the needs of the drug discovery project. Enter xREAL: biosolveit.de/products/infin…
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🟦 During the promotion event you can access all three search modes of infiniSee xREAL for free! Enough time to test its capacities in your projects. 🟦 Get a 10% on all compounds retrieved from xREAL till November 30.
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We have an exclusive launch offer to share! No commitment, no strings attached. Just pure, unfiltered access to trillions of compounds for 3 Months! Don't miss out on this limited-time opportunity! ⌛ biosolveit.de/2024/08/27/inf…

Test infiniSee xREAL for Three Months with no strings attached!

Imagine having trillions of drug-like molecules at your fingertips, all without any obligation.

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BioSolveIT and @EnamineLtd are excited to announce infiniSee xREAL: Your access point to the largest catalog of drug-like compounds. 🟦 Exclusive access 🟦 2.4 trillions of compounds 🟦 Screen from your own hardware biosolveit.de/products/infin…

infiniSee xREAL • Your Access Point to Trillions of Drug-Like Compounds

Screen Enamine's largest compound catalog featuring trillions of drug-like molecules conveniently and safely from your own hardware.

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Launch promotion: 🟦 Access to all three search modes during the event 🟦 Discount on all compounds retrieved from the xREAL Space
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BioSolveIT x eMolecules workshop in Boston (September 25, 2024) on: 🔹 1️⃣ Kinase inhibitor design 🔹 2️⃣ Fragment-based drug discovery 🔹 3️⃣ Scaffold hopping 🔹 4️⃣ PROTACs 🔹 5️⃣ Chemical Space Docking™ biosolveit.de/2024/08/12/exp… #compchem #medchem #FBDD

eXplore Hybrid Workshop in Boston: Dive into the Trillion-Sized Compound Space

BioSolveIT and eMolecules cordially invite drug discovery enthusiasts and everybody participating at the Fragment-Based Lead Discovery Conference in Boston (USA) to join the Chemical Space Explorat...

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Amount of available in-person seats is limited, so please be fast to register! Register following the link 🔺
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You will also have the chance to engage with industry professionals and other participants at the Happy Hour to unwind and exchange perspectives during networking. There is also a possibility to participate virtually if you want to tune in from somewhere else.
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New guest, new challenge: Episode #2 of "What The Drug!?" is coming up! Let's see how much we can achieve this time and leap into yet maybe unexplored drug discovery areas. Save-the-date: Wed, 14 Aug 2024, 16:00 CEST (Berlin) Register following the link 🔻 biosolveit.de/webinar/drug-d…

Drug Discovery Unchained: What The Drug!? #2 • BioSolveIT

What happens when somebody asks you to do drug discovery? No preparation, no script, no nothing. Just live performing and sharing your thoughts. This is

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‼️ Important announcement: The beta testing stage for Chemical Space Docking ends August 31st, 2024 ‼️ Chemical Space Docking allows you to perform efficient, in-house hit candidate assessment of billions or even trillions on your own hardware. biosolveit.de/2024/07/19/dea…

Become a Chemical Space Docking Tester! Deadline Aug 31

Virtual screening for billions or even trillions - on your standard hardware!

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The increasing interest in designing drugs that covalently bind to their target can hardly be neglected. This spreadsheet features 36 of the most common covalent warheads used in medicinal chemistry as well as their bound form after transformation. SeeSAR: biosolveit.de/download/?prod…
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Our next webinar highlights the new features of the most recent release of the drug discovery software platforms SeeSAR and infiniSee. We will talk about sophisticated covalent docking, Chemical Space exploration and much more. July 11 4pm Berlin Time biosolveit.de/webinar/new-fe…

Highlights in SeeSAR 13.1 and infiniSee 6.1

A webinar covering the new features of both recent release of the drug discovery software platforms.

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Here is your quick rundown on the just-released infiniSee 6.1 update: 🟦 R group search in the Motif Matcher 🟦 Generation of ad hoc libraries 🟦 Support of semi-metals (Ge, As, Sb, Te) 🟦 Distinct similarity columns in the Analyzer Mode 🟦 And many more biosolveit.de/2024/06/24/r-g…

R Group Search Support and Ad Hoc Libraries — infiniSee 6.1 'Echo' Update • BioSolveIT

R group search is now supported in the Motif Matcher of infiniSee 6.1. Among several upgrades and augmentations, users will find this functionality to be

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A powerhouse for kinase inhibitor design: We are proud to release a fragment growing library containing over 51k potential hinge binder motifs. biosolveit.de/2024/06/24/new… #compchem #medchem #drugdiscovery #drugdesign #CADD

New FastGrow Library: 51k Hinge Binding Motifs

The kinase-focused dataset for FastGrow features over 51 thousand extension entries. Based on the previously reported Hinge Binder Collection, the set contains computationally validated fragments...

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The library is offered free-of-charge on our website and can be used right after download in SeeSAR or the command-line version of FastGrow.
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Derived from our validated set, users now have access to the most diverse catalog of anchoring fragments for ideation and optimization. Use cases involve sampling of motif replacements, improvement of ADME properties and screening for 3D guided scaffold hops for novel IPs.
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The most sophisticated covalent docking out there features convenient transformation of 36 most commonly used warheads in drug discovery. Read more about the covered warheads, handling of stereochemistry and available customization 🔻 biosolveit.de/2024/06/20/cov… #compchem #medchem

Covalent Warhead Transformation in SeeSAR

Covalent warheads are now automatically detected and transformed into their target-bound form in SeeSAR.

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Gazing at ML-193, a GPR55 antagonist: This GPCR ligand displays nanomolar inhibition with an improved selectivity profile over other related receptors. Furthermore, a total of three Chemical Spaces feature ML-193 as an exact match, among other relevant compounds in the remaining.
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