Join Novalix at 41st Medicinal Chemistry Symposium 2024 in Kyoto, Japan, from November 20 to 22!
This key event in the development of medchem is hosted by the Pharmaceutical Society of Japan Division of Medicinal Chemistry. It aims at fostering collaboration among researchers in academia, industry, and government, with a focus on innovative drug discovery technologies.
This year’s theme is “The Frontiers of Medicinal Chemistry: Capability, Skills, and Creativity”. It emphasizes the synergy between synthetic chemistry, structural design, biological evaluation, and cutting-edge technology.
You will have many opportunities to connect with Novalix during MCS 2024.
Don’t miss our oral presentation and poster discussion sessions on “Generative AI for Drug Design: A Powerful Tool to Support Medicinal Chemists”
Ruel Cedeno, PhD, Project Manager Computational Chemistry, will hold an oral presentation on November 20 from 11.50am to 12.10pm. He will also welcome you during the poster session from 5.30pm to 7pm.
In the meantime, Novalix is also organizing a luncheon seminar at 12.20pm, you are more than welcome to join us.
Abstract: One major challenge in medicinal chemistry is to design compounds that satisfy multiple parameters simultaneously (potency, efficacy, physicochemical and ADME-PK properties, synthesizability, patentability etc). Generative artificial intelligence (AI) has emerged as a promising tool to address this with the help of de novo design guided by multiparameter optimization (MPO) algorithms.
In this work, by combining the leading opensource packages and proprietary softwares, we built an automated in silico workflow which takes our project data and structural constraints as input and optimized molecules as output. After performing extensive benchmark tests, we demonstrate that such integrated workflow offers outstanding performance in terms of ability to generate known inhibitors in preclinic and clinical trials druglikeness synthesizability structural diversity, using CCR5 inhibitors as a test case study.
Click on the picture to discover our poster:
Visit our booth No.32
Connect with our business and scientific team at our booth! They will be very glad to support your projects in drug discovery:
Alain Decayeux, Managing Director Japan & Asia-Pacific
Daisuke Tanaka, PhD, Senior Director Business Development
Ruel Cedeno, PhD, Project Manager Computational Chemistry
Marco Pintore, PhD, SVP Business Development & Marketing
