Скачать с ютуб Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces в хорошем качестве

Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces

Easy access to relevant chemistry around a lead compound is an integral part of fast follow up and ligand evolution. For this, molecular fingerprints represent long-standing industry standard tools to perform virtual screenings on data sets for compounds of interest akin to a query molecule. The novel SpaceLight algorithm extracts closely related compounds from ultra-large Chemical Spaces — using Tanimoto fingerprint similarity. Developed in collaboration with ZBH (University of Hamburg), SpaceLight has been further crafted and improved — debuting as the ‘Analog Hunter’ mode in the upcoming infiniSee 5 version. In this BioSolveIT application webinar we will introduce you to infiniSee 5 ‘Artemis’, as well as the new Analog Hunter mode. Features and innovations will be discussed in detail to address different drug discovery scenarios. Speaker: Alexander Neumann (BioSolveIT) 0:00 Welcome to a BioSolveIT Webinar 0:27 Introduction Chemical Spaces 7:09 Chemical Space Exploration Guided by the Needs 9:47 Close Analog Hunting 12:56 Molecular Fingerprints 14:35 ECFP 22:17 CSFP 29:40 Searching with Fingerprints 33:56 infiniSee 5 Introduction 49:40 Performance of Molecular Fingerprints 55:20 Closing Remarks