BioSolveIT GmbH
BioSolveIT GmbH
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  • webinar recording: introduction to SeeSAR 6.0
    The design of SeeSAR has changed a lot and many new features – like multi-protein handling – have been implemented. This webinar shall give you an update of the recent changes and guide you through the most important features for medicinal chemistry use cases. We would like to help you making the most of your SeeSAR installation. https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

BioSolveIT GmbH
BioSolveIT GmbH
Youtube Video

New YouTube videos detected.

  • Binding Site Definition in SeeSAR
    To define, in which binding site SeeSAR should calculate the qualitative affinity, you can either select a co-crystalized compound, or an allosteric or apo site, calculated with the integrated DogSiteScorer. Watch the video to see how to do it. https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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  • An introduction to SeeSAR
    SeeSAR is a software tool for interactive, visual compound prioritization as well as compound evolution. This video provides a brief tutorial-style introduction. https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

  • Covalently bound inhibitors
    1/3 of marketed drugs are covalent binders. Use SeeSAR to increase your drug’s target occupancy for more effective treatment! https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

  • Let SeeSAR help you find a "magic methyl"
    The affinity prediction method within SeeSAR is well able to explain very steep activity cliffs. We demonstrate this on the basis of a classical magic methyl case of a p38 Map Kinase as discovered by GSK. https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

  • Rescaffolding in SeeSAR with ReCore
    How to use the amazing ReCore rescaffolding machinery in SeeSAR. Protein clash filtering, pharmacophore etc - all this to be added soon. https://biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

  • Handling water molecules in SeeSAR
    SeeSAR enables you to manually select water molecules to be either conserved (clash test still applies) or to be excluded from the active site. https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

  • discovery of a low molecular weight inhibitor for BTK
    The discovery of a low molecular weight inhibitor for Brutons Tyrosine Kinase as published by Takeda (http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b00734) has been recapitulated with SeeSAR, and excellent agreement has been found between the potency and the estimated affinity. https://www.biosolveit.de/SeeSAR
BioSolveIT GmbH
BioSolveIT GmbH
Youtube Video

New YouTube videos detected.

  • webinar recording: resolving the question of on- or off-target toxicity – a case study
    The question of whether toxicity caused by small molecules is due to on-target or off-target pharmacological effects is frequently encountered in drug discovery programs and of decision making significance. Genetically engineered mouse models are widely used to assess the safety consequences of depleting a target, but have limitations in predicting the toxic effects of target-related small molecul...
BioSolveIT GmbH
BioSolveIT GmbH
Youtube Video

New YouTube videos detected.

  • webinar rec: structure-based discovery of new chemical scaffolds acting as p38α MAPK inhibitors
    p38α mitogen-activated protein kinase (MAPK) is an important molecular switch involved in the regulation of many pathways, such as pro-inflammatory signaling networks and cytokines biosynthesis. A large number of small molecules inhibiting p38α MAPK are described in literature; however, as no FDA drugs against this protein are present in the market, the identification of new p38α MAPK inhibitors i...
BioSolveIT GmbH
BioSolveIT GmbH
Youtube Video

New YouTube videos detected.

  • webinar recording: fragment-based drug discovery in an integrated informatics environment
    From the outset, Astex have committed to developing a highly integrated informatics platform for fragment-based drug discovery. This ensures scientists from all disciplines have all relevant data at their fingertips, and creates an environment that democratizes the drug-discovery process. Here, we will discuss a number of tools that we have developed to achieve this. These range from chemoinformat...
  • webinar recording: early drug discovery experiences from a small biotech
    The remit of MRC Technology, a charity and small biotech, is to help accelerate the process of target validation and generating tool compounds for enabling further exploration of new targets (as proposed by various academic collaborators in the UK and across the world). Essentially this means MRC T primarily focuses on hit/lead discovery for challenging targets and hence they normally encounter pr...
  • webinar recording: structure-based design of riboswitch and kinase ligands
    Structure-based ligand design is an integral part of modern drug discovery. However, depending on how established a target is, different challenges arise. An example for targets with little present for drug discovery a riboswitches. Riboswitches are cis-acting gene regulatory elements which are part of the .5' untranslated region of mRNAs. As they occur mainly in bacteria they are sought to be tar...
  • webinar recording: on the origins of three-dimensionality in drug-like molecules
    Many medicinal chemistry-relevant structures and core scaffolds tend toward geometric planarity, which hampers the optimization of physicochemical properties desirable in drug-like molecules. As challenging drug target classes emerge, the exploitation of molecular three-dimensionality in lead optimization is becoming increasingly important. While recent interest has emphasized the importance of en...
BioSolveIT GmbH
BioSolveIT GmbH
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New YouTube videos detected.

  • webinar recording: computational design of Glycomimetic inhibitors — prospects and limitations
    Carbohydrates represent the most abundant class of molecules in nature and are involved in inflammation, cancer, and infectious disease. Consequently, the design of molecules that mimic structural features of carbohydrates but have improved drug-like properties such as increased affinity, serum half-life, stability, and bioavailability has gained growing attention over recent years. In this webina...
BioSolveIT GmbH
BioSolveIT GmbH
Youtube Video

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