|17:00 CET (Berlin)|
There has typically been a divide between tools for three-dimensional (3D) structure-based design and those for analysis of structure-activity relationships (SAR) based on two-dimensional (2D) compound structures. Seamless integration between these approaches would enable all the available structural knowledge to be used to guide the efficient design of high quality, active compounds.
We have been working together with BioSolveIT to seamlessly integrate their unique SeeSAR™ technology, including pose generation, HYDE scoring and torsion angle analysis within our StarDrop™ platform. In this webinar, we will illustrate how 2D analyses of SAR, such as activity cliff detection and matched molecular pair analyses, can be seamlessly linked in a highly visual way with related 3D structural information to understand and rationalize this SAR. Furthermore, information from 2D models of key physicochemical and absorption, distribution, metabolism, elimination and toxicity (ADMET) properties can be combined with 3D docked poses and affinity estimates. The influence of each atom or functional group on these properties can be highlighted and combined with visualization of the atomistic contributions to binding affinity, enabling development of optimization strategies that balance potency with the ADMET properties required in a safe and efficacious drug.
These combined capabilities enable the efficient design of compounds with improved target affinity in a truly multi-parameter optimization environment.
As drug discovery researchers seek chemical matter, in silico techniques are increasingly utilized to broaden the field of potential leads. At the same time, accessing virtually enumerated compound data can be problematic due to high data volumes and traditionally unreliable synthetic viability.
In this discussion we will review the background chemistry and building block foundations of WuXi AppTec's virtual library along with the new GalaXi chemical space. GalaXi is a new platform that enables exceptionally fast searches against WuXi's 1.8 billion virtual compounds and returns results within seconds to minutes. The webinar will cover the development of the chemical space, which currently consists of two phases. Phase 1 compounds were developed using various building block couplings that utilize more than 20 different types of reactions and no more than 2 synthetic steps. Phase 2 compounds were defined using novel WuXi scaffolds combined with in stock building blocks. Moreover, the webinar will demonstrate the use of the GalaXi space to access the chemical space and arrive at desirable hits.
The ability to produce enough food, feed, fibre and fuel for a growing population is the challenge of modern agriculture. Crop protection agrochemicals such as herbicides are an important component of current strategies to optimise crop yield. However, weed resistance in the field is a growing problem and means that active ingredients with a novel mechanism of action are at a premium. targenomix uses a systems biology approach to analyze diverse kinds of data and thereby elucidate the target of novel herbicidal compounds emerging from phenotypic screens. Core expertise in transcriptomics, metabolomics, proteomics and several flavors of phenotyping has recently been supplemented with a computational chemistry workflow. In this webinar examples will be presented of how both ligand-ligand (chemical similarity analysis) and ligand-protein (ligand-protein docking) in silico modeling approaches can contribute to hypothesis generation and validation in the target elucidation effort.
Chemspace just renewed its claim to be the largest online resource for small molecules. Including the REAL Space with more than 11 billion virtual product molecules provided on demand by Enamine, Chemspace again outnumbers all other small molecule resources by orders of magnitude. The success of your project depends on choosing the right source of molecules and medicinal chemistry expertise. At Chemspace, we understand your needs and guarantee molecules delivery in the required amount with high purity and always on time. Close collaboration with our respectful suppliers including Enamine, FCH group, and UORSY, among others, allows us to achieve this goal. In this webinar you'll learn what Chemspace offers, how we work and why Chemspace stands out as the premier provider of high-quality drug discovery solutions.