Chemaxon India User Group Meeting 2022

We had been waiting for the COVID- related restrictions to relax since 2019, so that we can host our users yet again in our User Group Meeting. We could finally host the much-awaited Chemaxon UGM in India in November, 2022, which was attended by 30 well-known dignitaries from well-known CROs, pharma, and chemical companies.

Our users yet again convened at the Taj M.G. Road, Bengaluru. We had 10 presentations, out of which 3 were given by Chemaxon users and 7 presentations were from Advent/Chemaxon to share the updates and new product releases. We also had a workshop on Marvin Pro, the latest drawing tool from Chemaxon. One of the highlights of the event was the ample opportunity for the participants to network with each other and also with the Advent/Chemaxon personnel

Surojit Sadhu of Advent Informatics Pvt Ltd opened the meeting by welcoming the guests and highlighting the achievements of the past few years. He emphasized how important customer satisfaction is for Advent, and how we push ourselves to provide timely support to our clients. He also expressed his gratitude towards the attendees for taking out the time and attending the event.

Judit Kerekgyarto of Chemaxon then gave an overview of the updates at Chemaxon. A new CEO, Dr. Richard Jones, has joined the Chemaxon family. Chemaxon has also shifted to a new bigger office to accommodate the increasing manpower. She also highlighted how popular Chemaxon is among the scientific community as well as among integrators. Chemaxon’s change in direction to become a complete workflow solution provider rather than just toolkits, was also mentioned by her.

Taking the baton forward, Dr. Csaba Peltz took the stage to speak about the product directions. He spoke about how ‘data is the new oil’ and the Different classes of therapeutic and delivery paradigms. Focusing on Chemaxon’s change in direction for product development, he mentioned that the company will be bringing in Integrated Solutions and Smart Chemistry tools on the Chemaxon Cloud Platform.

The next presentation offered a great overview of one of our current point solutions: the newest generation of Marvin, our chemical sketcher which is called Marvin Pro. This presentation was given by Dr. Zsolt Skribanek from Chemaxon. Zsolt mentioned that Marvin Pro follows the design principles of: a) Impeccable visual quality, b) Draw as fast as possible and, c) Chemical smartness. He also demonstrated how quickly we can draw publication-quality drawing and research schemes using Marvin Pro.

After the theoretical presentation, we had a workshop where the users enthusiastically participated and tried their hands at our newest chemical editor, the Marvin Pro. The session was followed by a networking break over some tea and snacks.

After the refreshing tea break, we all gathered to hear the scintillating talk by Dr. M. Karthikeyan of CSIR- NCL, Pune. He spoke about his experience with Chemaxon tools and how he has been an avid user of Chemaxon tools for almost 2 decades. He elaborately talked about Artificial intelligence, Big data, Anti-cancer agent design and highlighted the role of Chemaxon in academic research.

Dr. Dora Barna of Chemaxon was the next speaker, who introduced the JChem Microservices. The JChem Microservices can be used for searching large chemical libraries like Enamine, Wuxi and internal libraries. She also elaborated the performance benchmarks of the Microservices, which features ‘Hit as You Draw’.

Lunch break was followed by another presentation from Dora. This time she was on the stage to talk about Design Hub and Trainer Engine. In this talk, she showed how Design Hub can be used to connect scientific rationale, compound design, and computational resources. She presented how medicinal chemists can utilize Design Hub to get instant feedback on the compounds during the design phase and how the design sets can be organized. She also presented how the compounds can be tacked using Kanban boards. She then focussed her talk on the trainer engine and how the models built with Trainer engine can be deployed in Design Hub. She elaborated on the System overview, standardization, and Feature engineering deployed in Trainer Engine.

Dr. Csaba Peltz again took the stage to talk about Chemaxon’s development in the ELN direction. He talked about how the ELN would be able to capture the synthesis data and the integrated compound registration would enable compound registration. The plan is to integrate Design Hub in the ELN so that it becomes a one-stop solution to manage the entire DMTA cycle. He also presented how the ELN will have smart features like dynamic text blocks which will simplify documentation, thus saving time in recording the experiments.

To keep up the enthusiasm of the audience, we called upon Dr. BVS Suneel of Molecular Forecaster to enlighten us with his experiences of using Chemaxon KNIME nodes through Jupyter notebook. Before jumping into that he shared the success stories of using AI and ML in drug discovery. He then did a quick demo on how to integrate and automate KNIME and Jupyter Notebook and use it for workflows in drug discovery. We then broke out for a coffee break.

The last session of the day had two talks. First up was Surojit Sadhu of Advent Informatics Pvt Ltd who talked about Instant JChem, the desktop tool for data management for medicinal chemists. He briefly talked about the use of relational databases to capture all relevant data associated with a compound and see all the data on a single screen. He also discussed the powerful search and data analysis functionalities present in Instant JChem.

The last but one of the most interesting presentations was delivered by Dr. Sooriya K from Jubilant Biosys. He discussed his experience building workflows in KNIME for drug discovery using AI and ML. He also emphasized the use of Chemaxon’s standardizer and calculator plugins for descriptor generation and structure standardization.

The 2022 Chemaxon India UGM was concluded by Surojit Sadhu, with a vote of thanks.

We are grateful to all the participants for attending the event and making it a huge success. We also thank Chemaxon for their support without which such an event wouldn’t have been possible.

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