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Alan R. Katritzky (born August 1928) is a British-American chemist, now working at the University of Florida. Katritzky studied at the University of Oxford and received his BA in 1959. After he got his Ph.D from University of Cambridge in 1963 he became professor at the University of East Anglia. In 1980 he moved to the University of Florida.
Relevance in Computational Chemistry: Katritzky's group is of high relevance for our group because they are able to combine an strong experimenal work in organic chemistry with important QSAR models research and development of software for chemists. See for instance:
CODESSA PRO: CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) PRO is a comprehensive program for developing quantitative structure-activity/property relationships (QSAR/QSPR) by integrating all necessary mathematical and computational tools by Alan R. Katritzky and Mati Karelson.
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The CINDEX Database System: We have developed our own inventory system (Chemical Index, CINDEX) based on MDL ISIS chemical information system. Because of its scalability, reliability, and good ability to integrate with other softwares in comparison to other chemical database management systems, we believe it should be of general interest. Our inventory system, which is available to noncommercial and educational organizations, provides much of functionality of recently available commercial universal systems (for example, SMART by MDL which began to be distributed after finalizing of our system).
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Benzotriazole Reaction Database: The synthetically useful benzotriazole reactions collected in our Bt database are presented in a format compatible with reaction databases commercially available from MDL such as CHC. We make Bt database generally available to chemists world-wide to provide specific information on benzotriazole-assisted reactions.
Dr. Alexandru T. Balaban
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Chemical Engineer, Ph. D. (1959) and Dr. Habil. (1974) in Organic Chemistry, Polytechnic University, Bucharest, Romania;
Dipl. Radiochemist (1968) Bucharest University and Institute of Atomic Physics, Bucharest, Romania
Experimental organic and bio-organic areas as well as Theoretical chemistry areas and drug design:
a) Heterocyclic compounds (I discovered new syntheses of pyrylium salts by olefin diacylation, and wrote the first book and several book chapters on pyrylium salts; I co-authored a new synthesis of oxazoles and thiazoles); several patents were filed for pharmaceuticals prepared starting from pyrylium salts, and in Texas two USA patents: (i) cationic lipids for gene transfer and (ii) ionic liquids as non-volatile solvents; b) Chemical applications of graph theory (I edited the first book on this topic, allowing enumerations of chemical entities and pathways, e.g. by the first reaction graphs that I described); c) Valence isomers of annulenes and their derivatives (for the first time I published the procedure allowing the exhaustive enumeration of annulene valence isomers, and published the first 3-volume monograph on these valence isomers); d) Topological indices (I introduced many new topological indices for QSAR studies; one of these indices (the average distance-sum connectivity, denoted by J ) is known as the Balaban index, and is used successfully in drug design; e) Molecular modeling and drug design (via QSAR and QSPR studies using topological and other invariants); f) Carbon nets (I published in 1968 the first paper on possible alternative carbon nets, different from diamond or graphite, and continued more recently these studies in joint papers with R. Hoffmann, or with colleagues from the Texas A & M University at Galveston); g) Theoretical invariants for fullerenes (I published studies on graph-theoretical characteristics that determine uniquely the structure of fullerene cages, and predicted the existence of graphitic cones before they were observed); h) Theoretical studies of carbon nanotubes (I published studies about nanotubes with heteroatoms at their ends, thus avoiding dangling bonds; such systems were prepared experimentally in 1999).
Click hereProfessor Mukesh Doble is at the Indian Institute of Technology, Madras, India. Web :
His Research Interests are as follows:
1. Drug Design and QSAR for Anti-inflammatory, Antimicrobial, Antidiabetic, Anti-TB agents
* Enzyme-Ligand Binding studies
* Synergy of natural products and synthetic drugs
* Modelling of drug delivery systems (polymer and drug- Interactions)
2. Polymers in Medical Applications
* Analysis of arterial explants, urinary stents
* Bacterial adhesion, Surface modifications
3. Biodegradation/Biofouling of Polymers
* Marine and soil organism mediated
4. Scale-up of Chemical processes – (Rubber Chemicals, Plastics, Specialty Chemicals, Explosives, Pharmaceuticals and Paints).
* Bioreactor design
* Reaction mechanism studies of homogeneous, heterogeneous and enzyme catalysed reactions
5. Systems modelling (EEG and disease classification, pathway of Parkinson disease)
6. Statistical process control, Biostatistics and Six-Sigma.
Professor John Dearden is at the School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University. He has worked in the area of QSAR (quantitative structure-activity relationships) for over 40 years, using the technique to model and predict drug potency, drug toxicity, ADMET properties, ecotoxicity and adverse health effects, and physico-chemical properties of chemicals. He has published over 250 scientific papers and book chapters, and has edited two books on QSAR. In 2004 he received the International QSAR Award for significant contributions to QSAR in environmental sciences.
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