Chemaxon

The American Chemical Society always puts together the best conferences, so we always make an effort to show up and meet all the new and familiar faces. You can find us at ACS Fall in Denver, USA on August 18-22. Make sure to say hi to our team if you are attending too. Find the link in the comments to see where you can find us - » #MeetCXN #ACSFall2024

It is an honour to have had the Hungarian Forbes publish an article about us, especially since it covers a huge milestone for Chemaxon - joining with Certara. #Certara #Chemaxon

Shawn Hooks recently gave a short interview about current industry trends at Discovery by Oxford Global. Find the link in the comments to see where we will go next -» #MeetCXN

We are always proud to receive such feedback. Joe Michel, Director of Informatics at Cytokinetics: "I've been fortunate to participate in Chemaxon meetings, where advancing chemistry software and discussing hot topics like AI integration are crucial. I'm excited for the upcoming ChemTalks, where industry leaders will showcase how technology can bridge the silos in early drug discovery. These events promise lively discussions and valuable insights into the future of the field." Thank you, we promise to do our best to live up to your expectations. Find the link in the comments to read more about ChemTalks -» #ChemTalks #MeetCXN

Tech debt is a fact of life. Chemaxon architect, Balázs Zaicsek shares his thoughts on how to handle it best. Link in comments

Reaction Enumeration is now integrated to Design Hub. Click the link to see how it works! https://lnkd.in/gMYz-x_W

Join us for drinks on 25 September in Basel, following our flagship ChemTalks event! https://lnkd.in/dewcEHmV

We had a presence at The 2024 Artificial Intelligence for Biopharma Conference (AIBC) in Shanghai, China thanks to our distribution partner, CloudScientific. We received some first-hand reports, and here is what we can share: "Over the course of two days, nearly a hundred top experts from the academic and business sectors, as well as thousands of professional attendees, gathered in Shanghai. They discussed and presented from various perspectives the technological achievements, cutting-edge advancements, important cases, and key issues in AI-enabled biomedicine in recent years. During this conference, we showcased the comprehensive software solutions of Chemaxon in the field of medicinal chemistry, including Chemaxon compound data management software Instant JChem/Plexus connect, compound design and tracking platform Design Hub, chemical structure editing, and property prediction tools, and more." #Chemaxon #MeetCXN

Timur Madzhidov, Senior Product Manager at Elsevier accepted our invitation to present at the first ever ChemTalks. Each speaker is addressing the wider topic of using technology to bridge silos within drug discovery. Timur will cover: Unlocking the power of data from disparate sources: Elsevier’s journey toward accurate reaction outcome predictions Here is his abstract to give you a detailed preview: "High-quality data and robust data processing and harmonization pipelines are essential when creating AI-driven predictive models. Such data pipelines enable aligning data from different sources thus facilitating development of accurate predictive models without having to create single data lakes.   However, different data sources may lack homogeneity in data representation, and some data representations are not suited for ML and AI modeling. Instead of breaking down data silos and creating a single data lake, we adopted the strategy of applying common preprocessing using unified data pipelines. This approach ensures consistency and comparability across datasets, resulting in harmonized, ML-ready datasets optimized for training models for predictive retrosynthesis and yield prediction.   I will describe my experience and best practices of such reaction data preprocessing.   In a recent customer project aimed at reducing synthesis failures in the lab, our goal was to create a predictive model capable of recommending favorable conditions for desired chemical transformations. We leveraged Elsevier's ML-optimized reaction dataset, compiled from published literature and patents, which primarily represents successful transformations with high yields. Consequently, we faced the challenge of underrepresentation of failed reactions. Such reactions can typically be found in company Electronic Laboratory Notebooks (ELNs) but are rarely covered in reaction collections extracted from publications.   By synchronizing these diverse datasets using our data preprocessing pipeline, we successfully unlocked the potential of disparate data sources. The result is a powerful predictive model capable of recommending optimal reaction conditions and reducing synthesis failures." Find the link in the comments to register for ChemTalks -» #ChemTalks #MeetCXN #DrugDiscovery

We have some big news: Chemaxon is in the process of being acquired by Certara. 🎉 For details, please read the official press release. Certara and Chemaxon share a common vision of advancing science and innovation and have a decade-long partnership of providing integrated solutions for the life sciences industry. We are excited to share more news as this new chapter of our collaboration unfolds. #Chemaxon #Certara