Bridging the dimensions: multi-parameter optimisation of 2D and 3D SAR

webinar

Tue, 28 Jan 2020, 17:00 CET (Berlin)

Dr. Matthew Segall, CEO at Optibrium Ltd, Cambridge, United Kingdom

Bridging the dimensions: multi-parameter optimisation of 2D and 3D SAR

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.

Current news

category
Events
Upcoming Lunch Workshops in San Diego & San Francisco
July 4, 2025 16:30 CEST
Why not make good use of an extended lunch break for a change? Join the BioSolveIT team for two informal lunch events in San Diego and San Francisco, featuring a short workshop on efficient strategies for exploring chemical space and processing large molecular datasets — key topics in early-stage drug...
Read on
category
Events
Announcing BioSolveIT's DrugSpace Symposium 2025: Bridging Science
June 26, 2025 09:43 CEST
We are pleased to announce the fourth edition of the BioSolveIT DrugSpace Symposium, taking place on September 24–25, 2025. This year’s theme, “Bridging Science,” highlights the growing importance of interdisciplinary collaboration in driving innovation across the drug discovery landscape. As the field evolves, it becomes increasingly clear that real progress...
Read on
Psst... Are You Following Us Yet? Follow the Science (and a Bit More)
June 25, 2025 08:44 CEST
There’s a lot going on behind the scenes—ideas taking shape, tools evolving, science in motion. And while the website tells you what our software does, our social media gives you a look at how it lives. We’re active on LinkedIn, BlueSky, and YouTube, sharing everything from scientific snapshots to educational...
Read on