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Tentative List of Titles and Speakers Platform Presentation Titles ADME/Tox: Address critical industry needs, by Amit Kulkarni Calculations on solvents and co-solvents of fullerenes and single-wall carbon nanotubes, by Francisco Torrens Chemical proteomic anti-target studies: from drug design to pollutant screening, by Daniel S. Sem Chemometrics approach to estrogen receptor binding, by Marjana Novic A comparative selectivity analysis on trypsin-like serine protease inhibitors employing CoMFA methodology, by B.A. Bhongade A computational evaluation of bond order and charge distributions in isomeric aminotroponimium ions and their benzo analogues, by S. Natarajan Balasubrahmanyam Computational genomics 1: Identification and characterization of point mutation in coding region of a gene translating arginine vasopressin hormone, by T.K. Bansal Computer-aided design of topological indices, by Vladimir A. Palyulin Computer-aided nanotechnology: Bridging lengthscales and scientific disciplines, by Scott D. Kahn The current scenerio of in silico drug discovery research, by Anil K. Saxena Designing of less toxic to non target organophosphorus pesticide through multiple correlation analysis (MRA), a part of QSAR, by Rini Roy Effect of geometrical fluctuations on DNA electron transfer rates: A computational study, by Satyam Priyadarshy Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists, by Kunal Roy Feature extraction of gene expression data using curvilinear component analysis (CCA) and self-organizing map (SOM), by Vinay A. Wadekar Four-color map representation of DNA sequences and their numerical characterization, by Milan Randic Fuzzy set based signal analysis of structured experimental and computational data in chemistry, by Lech P. Schulz Graph-theoretically derived extended Hückel rule can explain the aromaticity and unusual properties of condensed polycyclic hydrocarbon networks, by Haruo Hosoya Graph theory and high-level quantum models for predictive toxicology and graph algorithms for proteomics, by Krishnan Balasubramanian Graphical matrices as sources of novel invariants for use in QSPR, by Sonja Nikolic Handling tautomerism and geometrical isomerism in drug design and synthesis: The case of phenylpyruvic acid derivatives, by Alain J.M. Carpy A high dimensional QSAR study on the aldose reductase inhibitory activity of some flavonoids: Topological descriptors in modeling the activity, by Yenamandra S. Prabhakar Index of variance of dinucleotide frequencies and evolutionary relationships in gene families, by A. Nandy Jahn-Teller distortion in the transition state observed in the deamination of aziridines by difluoroamine: More insights from theory, by P. Venuvanalingam Kinetic glucose in normal and diabetic persons, by V.K. Katiyar Lactone analogues as protein kinase C (PKC) ligands in prostate cancer: An in silico approach to drug-design, by Shailza Singh Mathematical modelling of simple biochemical pathways, by C. Suguna Mathematical structural invariants: Developments and applications, by Subhash C. Basak Modeling and interactions of Aspergillus fumigatus lanosterol 14-α demethylase enzymes 'A' and 'B' with azole antifungals, by Reena Gollapudy Molecular docking using LigandFit and LibDock, by Chandan Raychaudhury The Molecular Experimental Design (MED) concept: Application to the selection and use of molecular descriptors in early ADME prediction, by Jacques R. Chretien Net-sign identity information index: A novel approach towards numerical characterization of chemical signed graph theory, by Sahu Prabhat Kumar New approaches to the liquid-solid phase transition of Lennard-Jones fluids, by Chizuru Muguruma New developments in variable connectivity indices, by Matevž Pompe Novel development of quantitative structure-activity relationship for anti-bacterial activity of newly synthesized Mannich bases using NMR chemical shift as a molecular descriptor, by Dheeraj Mandloi A novel method of blocking malarial transmission through insect vectors, by Ramamurthy Jayalakshmi Partial order: A general tool in ecotoxicological and ecosystems hazard assessment, by Rainer Brüggemann Physical-chemical properties of PCDD/PCDFs and phthalate esters: A QSPR study, by Melek Türker Saçan Prediction of biologic partition coefficients and binding affinities using SAR models, by Moiz M. Mumtaz Predictive transformations between the graphical "databases" of S. A. Shchukarev, by Ray Hefferlin Proteomics and bioinformatics to design countermeasures against infectious threat agents, by Akbar Khan Protein ontology project, Amandeep S. Sidhu QSAR study on 1,4-dihydropyridine-based calcium channel antagonist: Dominating role of molar refractivity, by Abhilash Thakur QSAR study on inhibition of E.coli by sulfonamides: A case study with no role of positive hydrophobic term, by Mamta Thakur Quantitative structure-activity relationship (QSAR) modeling of juvenile hormone activity of alkyl (2E,4E),3,7,11-trimethyl-2,4-dodecadienoates, by Ramanathan Natarajan Quantitative structure-activity relationship studies on benzodiazepine hydroxamic acid-based inhibitors of matrix metalloproteinases and tumor necrosis factor-a converting enzyme, by S. Kumaran Quantitative structure activity relationships: Model fitting and leave-out-clusters cross-validation, by Jessica J. Kraker River water quality fuzzily described: A case study, by Ashok Deshpande Role of hetroatoms in hetrocyclic drug actions: A quantitative aspect, by S.P. Gupta Self organizing map and counterpropagation neural networks in structure-property modelling: Examples from environmental science and drug design, by Marjan G. Vracko Software on pair wise sequence alignment: Drug design approach towards SARS, by Pranav Sharad, Sumeet Jaipuriar Tailored similarity: Creation of activity-specific molecular similarity spaces, by Brian Gute A three dimensional in silico pharmacophore model for inhibition of Plasmodium falciparum cyclin dependent kinases and discovery of different classes of novel Pfmrk specific inhibitors, by Apurba K. Bhattacharjee Three dimensional QSAR based on k-nearest neighbor method, by Sudhir A. Kulkarni Topological aspects of aromaticity in inorganic compounds, by R. Bruce King On topological bond orders of nonalternant molecular graphs: A computational approach, by D.K. Sinha Toxicity QSARs for halogenated aliphatics and melting-point QSPRs for ionic liquids, by Steven Trohalaki Trees (dendrograms and consensus trees) and their topological information, by Guillermo Restrepo Virtual high throughput screening in drug design and development, by Vellarkad N. Viswanadhan Poster Presentation Titles 3D pharmacophore model for insect repellent activity and discovery of new repellent candidates, by Apurba K. Bhattacharjee Ab initio study of the addition of bromine to a series of alkenes, by Mohammad Shahidul Islam Accelerating QM/MM sampling with pure MM potential: finding stationary points of a peptide-water cluster in an automated way, by Pradipta Bandyopadhyay Anti-connectivity: A challenge for QSPR studies, by Matevž Pompe On canonical labeling of proteins of proteomics maps, by Milan Randic On characterization of 2-D proteome maps using sequential neighborhood graphs, by Milan Randic Comparative 2-D and 3-D QSAR analysis of antifungal griseofulvin analogues, by Dhanshri C. Juvale Comparison of arbitrary versus tailored similarity spaces in property estimation, by Brian D. Gute Design of in silico chemical workbench, by Ambrish Roy Evaluation of LUDI and MOE scoring functions for molecular docking, by Philip Prathipati Hierarchical QSAR (HiQSAR) approach to predicting dermal penetration, by Brian D. Gute Highly compact 2-D graphical representation of DNA sequences, by Milan Randic Hormesis versus traditional dose-response relationship: Cases of algal growth response, by Melek Türker Saçan In silico design of mineral collectors for froth flotation, by Ramanathan Natarajan In silico screening and structure based drug design for envelope protein of Flaviviruses, by Ragothaman Yennamalli On invariants of a 2-D proteome map derived from neighborhood graphs, by Milan Randic Invariants of nearest neighbor graphs as biodescriptors of proteomics maps, by Varsha Kodali Mutagen/non-mutagen classification of congeneric and diverse sets of chemicals using computed molecular descriptors: A hierarchical approach, by Christian Matson NMR spectral invariants as numerical descriptors for diastereomers, by Ramanathan Natarajan Novel graph theoretical representations of DNA and proteins, by Milan Randic Ordering the repellency of stereoisomeric topical mosquito repellents by molecular overlay, by Ramanathan Natarajan Overall path connectivity–Two non-degenerate indices for alkanes, by Ramanathan Natarajan π-electron ring partition for clar structures, by Milan Randic Potential site mapping for intramolecular hydrogen bonding arrangement in different ionic forms of glyphosate: An analysis using DFT based MESP maps, by M. Mohamed Naseer Ali Prediction of binding affinity for oestrogen receptors with artificial neural networks: alpha and beta receptor selectivity study, by Marjana Novic Prediction of blood: brain penetration of chemicals using computed molecular descriptors, by Christian T. Matson Prediction of thrombin and trypsin inhibition constants using self organizing map and counterpropagation neural networks, by Špela Župerl QSAR and molecular modeling studies on substituted tropane analogs as dopamine transporter ligands, by Anshuman Dixit QSAR studies of insect repellents and design of better insect repellents, by Javendra B. Bhonsle QSAR studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors, by Manish C. Bagchi QSAR study on modeling of the rate of glycine conjugation of some Benzoic acid derivatives: A topological approach, by Anand G.Fadnis QSTR models of juvenile hormone mimetic compounds for Culex pipiens larvae , by Jessica J. Kraker Quest for new anticancer agents: A new approach of QSAR study of glutamamide analogs, by Tarun Jha Similarity of proteomic maps: Using of similarity index and self organizing maps, by Marjan G. Vracko Similarity-based chemical clustering techniques, by Brian D. Gute A simple algorithm to unique representation of chemical structure - cyclic/ acyclic functionalized non-chiral hydrocarbons, by Yenamandra S. Prabhakar Soft-HLA: Software for HLA laboratory and Asian Indian Donor Marrow Registry, by Rajeev Kalia Stereochemical structure-activity relationship studies of insect repellents, by Ramanathan Natarajan Study of double proton transfer in formic acid dimer using ab initio molecular dynamics simulation, by Sharan Shetty Topological descriptors in modeling the antimalarial activity of 4-(3’,5’-disubstitutedanilino)quinolines, by Manish K. Gupta Topological estimation of binding affinities for HEPT and Nevirapin analogues with HIV-1 Reverse Transcriptase, by Vijay K Agrawal

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