BAGIM is an active community of Boston area scientists bringing together people from diverse fields of modeling and informatics to impact life and health sciences. BAGIM strives to create a forum for great scientific discussions covering a wide range of topics including data management, visualization, computational chemistry, drug discovery, protein structure, molecular modeling, structure-based drug design, data mining, software tools, and the sharing of goals and experiences. Our community is made up of participants from academia, government, and industry whose goal is to engage in the discussion of science involving a synthesis of theory and technology. Discussions sponsored by BAGIM are targeted to the needs and interests of informatics scientists, computational chemists, medicinal chemists, and statisticians. BAGIM also provides opportunities for networking within these disciplines as well as an arena for the dissemination of information of specific interest to the membership.

Saturday, February 18, 2023

Enric Herrero - Exploring the Exa-space with 3D-based screening methods

We are happy to announce our speaker, Enric Herrero, presenting Exploring the Exa-space with 3D-based screening methods

Please join us for a in-person event

Date: Thursday, March 23, 2023 at 6:00 PM

Sign-up: BAGIM Meetup

Title:  Exploring the Exa-space with 3D-based screening methods


Many huge commercial libraries have appeared in the last 5 years that include Billions of molecules with a reasonable synthesizability and represent a huge opportunity for the drug discovery ecosystem. Bigger libraries can increase the chances of finding interesting hits in a drug discovery project but also represent a challenge to process with existing in-silico methods.

Several approaches have been proposed to deal with these chemical spaces that use simple molecule representations to contain the computational and storage cost. However, 3D representations add valuable binding information of the ligands and representations that are heavily tied to the chemical structure tend to limit the chemical diversity of the proposed solutions.

In this talk we are going to discuss how to tackle the problem of exploring huge chemical spaces in the Exa-scale without sacrificing the advantages of 3D based methods. Different approaches will be presented and compared in order to see the advantages and disadvantages of different molecule representations and screening methods and create a debate around the topic.

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