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Agenda
Day One - 12 April
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08:00 |
Registration |
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09:00 |
Cheminformatics and Computer-Aided Medicinal Chemistry
Chaired by Umesh Desai and A K Madan |
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09:15 |
Role of Graph Theory in Drug Design and Discovery
A K Madan, Dean, Maharshi Dayanand (MD) University, India
Use of topological/topochemical descriptors in development of models of diverse nature will be exemplified so as to highlight ever increasing potentialities of graph theory in drug design. |
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09:45 |
Finding a Needle in a Haystack: Combinatorial Virtual Screening Approach to Identifying Key Heparin / Heparan Sulfate Sequences
Umesh Desai, Associate Professor of Medicinal Chemistry, Virginia Commonwealth University, USA
The presented combinatorial virtual screening approach represents a powerful means of understanding structure-function relationships in a majority of heparin / heparan sulfate – protein systems. |
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10:15 |
Coffee Break and Networking in Exhibition Hall |
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11:00 |
Predicting HDL Cholesterol Elevating Properties of 2-Substituted Sulfanyl-3,5-Dihydroimidazol-4-One Derivatives Using Wiener’s Topochemical Index
Sanjay Bajaj, Assistant Professor, Swami Vivekanand (SV) College of Pharmacy, India
The model offers vast potential for development of novel molecules having HDL cholesterol elevating properties. |
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11:30 |
Virtual Screening for Histamine H3 Antagonists
Mariam Degani, Reader, University Institute of Chemical Technology (UICT), India
The success of virtual screening increases when multiple approaches are employed. This especially hold true for the GPCRs because of lack of crystal structures. In the present work, two new models for virtual screening have been developed and utilised. |
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12:00 |
Identification of Selective, Non-Toxic T-Type Calcium Channel Blockers
Gopi Mohan, Assistant Professor of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), India
T-type calcium channel is an important therapeutic target for the treatment of cardiovascular diseases and neuropathic pains. In search for in silico identification of T-type calcium channel blockers, QSAR model and three dimensional pharmacophore model have been developed to show the importance of the molecular descriptors. |
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12:30 |
Lunch and Networking in Exhibition Hall |
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13:30 |
Poster Viewing |
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14:15 |
2D-QSAR Analysis on Some N-Alkyl-N-[1-3,3-Diphenylpropyl)Piperidin-4-Yl]-2-Arylacetamides As CCR5 Receptor Modulators
Sanmati Jain, Reader in Pharmacological Chemistry, SLT Institute of Pharmaceutical Sciences, Guru Ghasidas University, India
2D-QSAR analysis carried out on some N-Alkyl-N-[1-3,3-diphenylpropyl) piperidin-4-yl]-2-arylacetamides as CCR5 receptor modulators to see the influence of steric, electronic and hydrophobic parameters on the biological activity and a few statistically significant models were generated for further designing of some potent compounds. |
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14:45 |
Design and Synthesis of Substituted Ureido Quinolines as Antimalarials
Sanjay Batra, Scientist C, Medicinal and Process Chemistry Division, Central Drug Research Institute, India
The initial results of the biological activity coupled with further refinement of structures led to the discovery of compounds which were equipotent to chloroquine in the in vitro assay. The details of our results in this area will be presented and discussed. |
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15:15 |
Coffee Break and Networking in Exhibition Hall |
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16:00 |
The Unscrambler® - A Handy Tool for Chemometrics, Multivariate Data Analysis and Experimental Design
Goswami Sabyasachi, Manager – Sales, Asia, Camo Software India Pvt Ltd, India
The Unscrambler® is the complete and very easy to use Multivariate Analysis and Experimental Design software from CAMO (www.camo.com), equipped with powerful methods. It is used by over 3000 Companies, 300 Universities and 25000 users in 47 countries. |
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16:30 |
Exploring the Impact of Size of Training Sets for the Development of Predictive QSAR Models
Kunal Roy, Senior Lecturer, Jadavpur University, India
The impact of the ratio of size of the training and test sets on the quality of prediction by developing QSAR models based on cytoprotection data of anti-HIV thiocarbamates with training and test sets of different size ratio will be explored. |
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17:00 |
Elucidative Studies of RBx-7796 as a Lipoxygenase Inhibitor by Molecular Modelling
Sreedhara Voleti, Group Leader, Head – Molecular Modelling, Ranbaxy, India
RBx-7796 is a potent inhibitor of human 5-LO with low affinity for soybean 15-lipoxygenase (15-LO). Modelling studies aiming at understanding the mode of binding of RBx-7796 to the active sites of human 5-LO and 15-LO will be reported. |
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17:30 |
Drinks Reception - Compliments of Thales Nanotechnology |
Day Two - 13 April
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09:30 |
Enabling Technologies to Enhance the Drug Discovery Process
Chaired by C. Oliver Kappe |
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09:45 |
High-Speed Organic and Medicinal Chemistry Using Microwave Heating
C. Oliver Kappe, Associate Professor of Chemistry, Karl-Franzens-University Graz, Austria
Many reactions that previously were not possible, or resulted in a low yield, can be performed quickly, safely and efficiently in a few minutes thanks to microwave heating. It has changed the world of organic chemistry and drug discovery. |
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10:15 |
Using in Vitro Screening Assays to Understand the Biology of New Chemical Leads
John Watson, Director, Promega Corporation, USA
New technologies for profiling the biology of new chemical structures will be described. Specific examples are provided where in vitro assays are used to guide the synthesis of compounds that are more active with fewer off target effects. |
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10:45 |
Coffee Break and Networking in Exhibition Hall |
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11:30 |
Kinases – Solid Phase Synthesis of Inhibitors and High-Throughput Analysis
Mark Bradley, Professor of HT Chemical Biology, University of Edinburgh, UK
How kinases can be de-orphaned and profiled using a highly sensitive dual colour microarray screening approach and how this approach allows either static or real time analysis of these proteins will be demonstrated. |
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12:00 |
The Use of Novel Continuous-Flow Microfluidic Reactors as Tools to Facilitate High-Throughput Compound Synthesis
Richard Jones, Chief Research Chemist, Thales Nanotechnology Inc, Hungary
An overview of using micro- meso- and nanofluidic tools in medicinal chemistry, focussing on a series of high pressure, high temperature micro- and meso-flow reactors that lead to fast generation of chemically diverse compounds. |
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12:30 |
Lunch and Networking in Exhibition Hall |
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13:15 |
Poster Viewing |
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13:45 |
Rational Synthesis and Design
Chaired by Mark Bradley |
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13:50 |
Applications of Continuous Flow Technologies in Medicinal Chemistry
Martyn Deal, R&D Manager, Radleys Discovery Technology, UK
The application of continuous flow synthetic processing is currently receiving much attention in the pharmaceutical industry. The advantages of improved mixing and thermal control, producing more repeatable and transferable processes, together with significant safety and risk management benefits are key drivers. |
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14:20 |
Poster Award and Coffee Break |
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14:50 |
Structure Based Design of Novel Inhibitors of GSK 3beta
V N Balaji, CSO, Jubilant, India
The strategies adopted for designing of inhibitors against GSK3beta for metabolic disorder will be discussed. Techniques such as molecular overlays, pharmacophore mapping, docking etc, which were used to design such inhibitors, will be highlighted. |
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15:20 |
Design and High-Throughput Synthesis of Focused Compound Libraries Using 4-Chloropyrimidine Scaffolds and Microwave Promoted Suzuki-Miyaura Cross-Coupling Reactions
Srinivasan Thangathirupathy, Research Scientist, Medicinal Chemistry, Ranbaxy, India
Microwave assisted heating has been able to reduce reaction time in organic reactions, from hours/days to few minutes. The success of generating focused compound libraries around pyrimidine scaffolds using microwave assisted Suzuki-Miyaura cross-coupling reactions will be presented. |
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15:50 |
Close of Conference | |