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International Conference on Chemoinformatics


[22-24 January 2007] [Click here to see the photos]
Report By: M Karthikeyan, National Chemical Laboratory, Digital Information Resource Center (http://moltable.ncl.res.in/ ) Pune, India
Chemistry, the science of materials and their transformations, exhibits a broad diversity of information, which by now encompasses an enormous body of knowledge about chemical structure, properties and reactions. Comparable efforts are needed to master the flood of information and accumulated knowledge in chemistry today. However, chemoinformatics as subject is not penetrated in India. In order to raise the awareness among academic community and industries an international conference was organized at National Chemical Laboratory, Pune from January 22-24, 2007. [photo]
This conference brought together about 150 delegates from USA, Germany, UK, Hungary, besides India. Among the distinguished speakers were Prof. Gasteiger (Germany) and Prof. Alex Tropsha (USA) who have are the pioneered this field for the last 30 years. Convener of the conference Dr Karthikeyan, from NCL in his brief remarks covered the theme of the conference. Dr Krishnan, Head, Information Division of NCL highlighted the evolution of chemoinformatics starting from earlier days where chemical structure information were handled using punched cards. He also highlighted the growth of various databases specific for chemistry and its application in pharmaceutical sectors. Dr Krishnan also introduced Prof. Gasteiger to the audience. In his keynote address Prof. Gasteiger spoke on “Chemoinformatics: Making chemistry more efficient”. In his talk, he covered the growth of Chemoinformatics as scientific discipline over last 30 years. He also discussed the topics such as structure activity relationships, computer-assisted synthesis design, lead discovery and lead optimization, as well as spectra interpretation and structure elucidation with examples. He concluded his talk with highlight of chemoinformatics applications in all areas of chemistry such as drug design, analytical, inorganic, medicinal, organic and physical chemistry. His talk was very informative to both beginners and experts. While beginners learned the birds eye view of the subject and opportunities in this emerging area, experts realized the need for contributing significantly on some of the potential topics and their application in drug discovery and allied sciences. [photo]
Dr Indira Ghosh, Director, Bioinformatics Center Pune University spoke on “Novel apporach to identifying the active islands in virtual screening”. She covered few case studies on farnesyl transferase and Plasmepsin II in her talk. Dr Andreas Bender from Novartis Institute for Biomedical Research, Boston, USA presented “Insilco drug design: From virtual screening and the prediction of adverse drug reactions to the shape of chemical space”. Dr Bhuma Vedantam from Jubilant Biosys Ltd. Bangalore presented “Molecular Knowledge bases for chemical informatics. Dr C Devkumar a scientist from Indian council of Agricultural research presented a talk on Chemoinformatics opportunities in Agricultural Research. [photo]
Dr Karthikeyan from National Chemical Laboratory (CSIR) Pune presented design and development of high performance computing tools for chemoinformatics. He also highlighted various applications like harvesting chemical data from Internet, computing molecular properties, analysis of computed data from molecular structures using this distributed computing environment. [photo]
In another theme on predictive studies in Chemoinformatics, Prof Alex Tropsha of University of Northcarolina, USA delivered a keynote address on Chemoinformatics as Predictive Science. The talk covered several modeling approaches with successful case studies. Dr Kalyanasundaram Subramanian from Strandlife Sciences, Bangalore spoke on “In-silico ADMET – Emerging Trends”. He elaborated on the reasons for failure in drug discovery due to poor pharmacokinetics and toxicological problems and how In-silico methods can be effectively used to predict failed candidates well before synthesis to save cost, efforts and time.
Prof Prasad V Bharatam from NIPER, Chandigarh delivered talk on “pharmacoinformatics in designing agents for ROR gamma activity. He highlighted the links between various informatics such as neuro, immuno, genome, biosystems, proteome, metabolome, ADME, toxicity, bioinformatics and chemoinformatics. Dr Kunal Roy from Jadavpur university presented K-means cluster based selection of test sets for the development of predictive QSAR models. The criteria for selection of training and test sets based on representative points of test set to that of training set in multidimensional descriptor space was explained with some case studies. [photo]
Dr Nitin Sapre from DA Univerisity, Indore presented a talk on computational modeling of substitution effect on anti-HIV- 1 nucleoside reverse transcriptase inhibitors. He highlighted the application of Kier- Hall Electrotopological State (E-state) indices, which are functional group based, to study the effect of substitution in QSAR modeling. Dr Sanjay Bajaj from SGGS College of pharmacy, Chandigarh delivered a talk on “modeling biological activity and physico-chemical properties of aziridinyl dinitrobenzamidines using topological indices”. The QSAR equation developed with high predicitability values on growth inhibitory activity in four NTR transfected cell lines was presented. He also presented the relationship between reported lipophilicity as well as solubility with topological indices. Dr Sashidhar Rao from Schrodinger, USA presented “3D pharmacophores and database searches in Drug discovery with computational tool called PHASE from Schrodinger. Dr Sudhir A Kulkarni from Vlife Sciences Technologies Pvt Ltd. Pune, presented a talk on “group based QSAR: Mitigating interpretation challenges in QSAR”. In this talk he highlighted several traditional approaches in QSAR and advantages of group based QSAR method for interpretation of generated models and direction about site for improvement with some case studies.
Florian Nigsch from Cambridge, UK presented melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization. He highlighted application of kNN modeling technique using publicly available dataset of molecules with melting points for prediction studies. Dr Jyothi Subramanian from Nicholas Piramal Research Center, Mumbai presented 3D QSAR studies on cyclin dependent kinase 4 (CDK-4) inhibitors using COMFA and COMSIA. Dr Sankar from Pondicherry Engineering College presented chemical ontologies for reaction representation. On the third and concluding day of the conference the focus was on application of bioinformatics and chemoinformatics in drug discovery research. [photo]
Prof. Jonathan Essex from University of Southampton, UK delivered a talk on computer simulations for ligand binding affinity predictions. The presentation was illustrated with simulation and sampling with live animation.
Dr Pei Li from Accelrys presented a platform for application integration and iterative analysis: an introduction to pipeline pilot. He also demonstrated with some examples on the integration of informatics data and algorithms to create automated and easily modifiable data processing workflows. Dr Szabolcs Csepregi from ChemAxon Ltd, Hungary presented advanced structural search with chemaxon tools. The advantages and unique features of Jchem for rational drug design, compound registration systems and laboratory information management systems was presented with examples and also mentioned that Chemaxon tools are freely available for academic community.
Dr Sreedhara R voleti from Ranbaxy Laboratory Limited, Gurgaon presented “Elucidative studies of RBx- 7796 as lipoxygenase inhibitor by molecular modeling with some details on mode of bind of RBx-7796 to the active sites of humans 5-LO and 15-LO based on molecular dynamics studies. There were several talks from students and presentation from their research area related to chemoinformatics. About 50 posters displayed during the conference days.
The posters of Dr Sunil Panigrahi from University of Hyderabad and Ms Pooja Sharma from Indian Institute of Chemical Biology, Kolkata received best poster award from ICCI-2007 which carried a certificate and cash prize of rupees five thousand each. During the conference Dr Karthikeyan proposed a need for establishing Indian Chemical Informatics Society (ICIS), which was well received by the delegates, and all the delegates agreed for the formation of ICIS.
Many participants from Pune agreed to volunteer for the formation of society. He highlighted the main aim and objective of the society to promote the general advancement of Science and Technology of Chemoinformatics in the country. This includes providing a forum for exchange of information amongst the members and persons attached to the Society. It is an educational, scientific, non-political and non-profit making organization catering to the needs of its members from various disciplines for science, engineering and technology.
* For further details on chemoinformatics activities in India please contact the author.

 Muthukumarasamy Karthikeyan Ph.D 
Principal Scientist,(CHEMOINFORMATICS)
Digital Information Resource Center (DIRC)
National Chemical Lab (CSIR). Pune - 411 008, INDIA

karthincl@gmail.com, m.karthikeyan@ncl.res.in
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