SaferWorldbyDesign Webinars

Use of in silico methods for assessing toxicity

Tuesday, 29 June 2021 - 16:00 CET

Computational methods play an important role in determining the safety profiles of chemical compounds. By using in silico approaches to predict potential toxicities of compounds, one can dramatically reduce the cost and time in comparison to experimental testing. For the past 25 years, MultiCASE has developed cheminformatic tools intended to evaluate and explore the toxicity and metabolism potential for chemicals. Whether these tools are being used to search a database, screen a molecule for alerts, or making specific predictions, reports play a vital role in the interpretation, communication, and expert review of the results.  This session will explore computational aspects of QSAR models and how model output augments the review process to reach a better and informed decision. 


Dr. Roustem Saiakhov

President, MultiCASE, Inc. 

Dr. Roustem Saiakhov is the President of MultiCASE since 2012. He joined MultiCASE in the year 2000 as a computational scientist and in a few years was appointed to Vice President of Research and Development and shortly after became Chief Operating Officer.  A native of Russia, in 1991 Roustem was awarded a PhD through  Kazan University, the third oldest university of the Russian  Federation. He has over 20 years of experience in teaching and research. His area of expertise includes cheminformatics,  molecular modelling, (Q)SAR, organic and computational chemistry, and computational toxicology. In the past few years, Dr. Saiakhov is involved in the risk assessment and safety consulting services provided by MultiCASE. Dr. Saiakhov has been the principal investigator of several grant projects and has over 100 scientific presentations and publications.  

Dr. Suman Chakravarti

Vice President and Chief Scientist, MultiCASE, Inc. 

A native of India, Suman received his education at Devi Ahilya University, Indore. His educational credentials include PhD, Medicinal and Pharmaceutical Chemistry, Masters of Pharmacy in Medicinal Chemistry, and Bachelor of Pharmacy all of the Department of Pharmacy, SGSITS, Indore, India from years  1996-2000, 1994-1996, 1990-1994, respectively. 

In MulitCASE, Suman is responsible for research and oversees the product design and development including converting ideas into viable products. He is the principal author of both CASE Ultra and  META Ultra software. As mentioned previously, he has a Masters and Ph.D. in medicinal and pharmaceutical chemistry, specializing in computational chemistry, (Q)SAR, cheminformatics, and programming.

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