BioSolveIT GmbH
BioSolveIT GmbH
YouTube Video
  • With the availability of more and more protein structures, structure-based design has become a key technology within the early phases of drug design. Protein structures are the only means by which a truly rational design approach gets in sight. While modeling techniques like docking and scoring dealing with small series of protein structures are well established, our methodologies to explore the w...

BioSolveIT GmbH
BioSolveIT GmbH
YouTube Video
  • Taking "the best of both worlds" is usually desirable but rarely achieveable in real life. In drug discovery it is worse: many solutions — so many choices — but no one software can handle all challenges equally well. Workflow systems like KNIME® offer you a single interface to a myriad of tools and help you to organize, standardize, and streamline your approach and be best prepared all along the w...

BioSolveIT GmbH
BioSolveIT GmbH
YouTube Video
  • σ-anion holes have gained a lot of recognition in the past 10 years, not least thanks to some halide-nucleophile interactions seeming to play an important role in the binding of a potential drug molecule to its target, increasing the binding affinity substantially. While we cannot really explain the reason for this increased binding affinity, the pure existence of a σ-anion hole has been explained...

BioSolveIT GmbH
BioSolveIT GmbH
YouTube Video
  • 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
YouTube Video
BioSolveIT GmbH
BioSolveIT GmbH
YouTube Video
  • 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
  • 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
YouTube Video
  • 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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