Webinar: Enalos Chem / Nano Informatics Tools & Isalos Analytics Platform for Drug Discovery and Materials Design
Event Details:
- Date: Tuesday, 21 September 2021
- Time: Starts: 16:00
- Venue: Live streaming of the discussion will be available on Zoom (Password: VsSCz1).
- Speaker: Dr Andreas Afantitis, Novamechanics Ltd.
CaSToRC, HPC National Competence Centre
invites you to the EuroCC and SimEA Online Seminar Series
Abstract
The development of novel drugs and materials is a multiparameter optimization problem that requires several iterations of designing, synthesis, testing, and analysis. Leveraging artificial intelligence methods and integrating them into automatic chemistry platforms can accelerate the drug/material design cycle. In order to achieve this, we have developed new ideas, methods and algorithms and a range of innovative products and services (e.g., Enalos Suite, Enalos Cloud Platform, chem/nano Pharos database, and Isalos Analytics). The success of drug discovery as well as chemoinformatics-aided material design significantly depends on the success of in silico methods and tools to process, integrate, analyze, and interpret chemical and biological data and properties. The need for efficient data mining and analysis has become very intense especially after the increasing volume of data produced from High Throughput Screening (HTS) experiments. This is a demanding procedure for which various tools must be combined with different input and output formats.
To automate this procedure, it is necessary to bridge automated chemistry, computer-assisted drug/material design, analytics, machine learning (ML) and artificial intelligence (AI). We have developed the necessary tools to facilitate a variety of important tasks to construct workflows that will simplify the handling, processing and modeling of chem/nano informatics data and will provide time and cost efficient solutions, reproducible and easier to maintain. To address this emerging need, NovaMechanics Ltd has developed and integrated within Enalos and Isalos informatics platforms a wide range of Chem/Nano tools, functional within Cloud, KNIME and standalone platform, dedicated to the informatics analysis of chemical and nano data and their corresponding activity/properties. The application of these state-of-the-art chem/nano informatics tools for the development of nanoinformatics models and an in silico drug discovery pipeline for the identification, virtual screening, lead identification and optimization of novel inhibitors as well as the novelty, patent and commercial availability search will be presented.
About the Speaker
Antreas Afantitis
Antreas Afantitis (M) PhD, MBA received his B.Sc (2003), M.Sc (2004) and PhD (2006) in Chemical Engineering, Process Design & Systems, Computational Mechanics and Computational & Organic Chemistry, respectively, from the School of Chemical Engineering (NTUA). Thereafter, he pursued management studies towards an MBA (2007) from the School of Electrical and Computer Engineering (NTUA). He is the founder and director of NovaMechanics Ltd, being responsible for the overall management, strategic direction, growth and financial control. He has a strong scientific background in the field of chem/bio/nanoinformatics, Artificial Intelligence and Machine Learning. His scientific work has been published in over 90 original research articles (h-index=30).
He is a reviewer in leading scientific journals (more than 300- Publons profile: https://publons.com/author/1385579/antreas-afantitis#profile), member of Editorial Boards (more than 4) and an evaluator of international competitive grants. He successfully coordinated applied drug discovery projects and based on the results, 3 patents were filed. He has successfully led the efforts on the development and implementation of state-of-the-art information technology systems (database, web services, custom made scientific software development) in NovaMechanics Ltd for solving Cheminformatics, Bioinformatics, Nanoinformatics, Modelling, Simulation and Big Data analysis problems.
He has supervised all the R&D activities and the product development of the company (Isalos Analytics Platform, Enalos+ KNIME nodes, Enalos Cloud Platform, Enalos Suite etc). As a Director at NovaMechanics Ltd, he has led several efforts for the development of computational infrastructures of scientific and technological excellence at a national and European level that have contributed decisively to the support of new scientists. He participates as a Principal Investigator with NovaMechanics in 29 multi-partner and international cooperation Research Projects. Currently, he is the Coordinator of the nanoinformatics projects NanoSolveIT (H2020 project, budget €6M, 24 partners) and CompSafeNano (Marie Curie RISE, budget €1,7M, 22 partners).
Download the Autumn 2021 Online EuroCC & SimEA Seminar Series Programme here.
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Additional Info
- Date: Tuesday, 21 September 2021
- Time: Starts: 16:00
- Speaker: Dr. Andreas Afantitis, Novamechanics Ltd.
