Workshop Overview

Drug research and discovery are of critical importance in human health care and are becoming increasingly expensive, while the need for new drugs is also increasing. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science -- the biological events and molecular interactions that define a target for therapeutic intervention -- but also because of advances in algorithms, representations, and mathematical procedures for studying such processes.

Computational tools have become increasingly important in the drug discovery and design processes. Methods from computational chemistry are used routinely to study drug-receptor complexes in atomic detail and to calculate properties of small molecule drug candidates. Tools from information sciences and statistics are increasingly essential to help organize and manage the huge chemical and biological activity databases all pharmaceutical companies now possess, and to make optimal use of these databases.

Computer aided drug design (CADD) is an important part of the rational drug design approaches today. This is an interdisciplinary field, which includes computational inputs from chemistry, biology, pharmacology, biotechnology, information technology, etc. A major component of CADD is molecular modeling. This is an emerging field, which took shape as an offshoot of theoretical chemistry, but with wide ranging applications. The various aspects of this field include quantum chemistry, molecular mechanics, molecular docking, 3D QSAR (Quantitative Structure Activity Relationship), conformational analysis, etc. The present workshop provides the necessary training to the participants in this field.

The subjects of bioinformatics and chemo informatics are very relevant parts of the CADD. When these are specifically applied to drug design these two fields merge into one, where the collective effort is termed as pharmainformatics. Virtual screening of molecules to find the therapeutic potential of the systems under consideration and the High Throughput Screening of the substrate ligand interactions in silico, etc. are the most important aspects of CADD.

This workshop not only aims at imparting technical skills of the above methods but also provides practical training in using the TRIPOS software based on the above topics. The workshop is spanning 5 days; each day there will be 2 lectures and 3 hours of practical training. The software will be mainly PC based, so as to reach wide range of participants. Some specific examples will be taken up using the workstation-based platform also.

About Workshop

The Department of Genetics, Osmania University, Hyderabad is organizing a National Workshop on Molecular Modelling and Drug Designing in collaboration with Prof. G. Ram Reddy Centre for Distance Education, Osmania University, from 9th to 13th February, 2005, for the scientists working in different organizations, National Institutions, College and University teachers. The workshop will help all those who are engaged in research and teaching to update workshop will comprise both theory and practical workstations, Internet facility and SYBL commercial software for, Protein Modeling, and Molecular modeling will be available in the University. Experienced faculty from the Tripos Company, University, IICT, CDFD will take theory and practical classes. The workshop will enable the teachers engaged in biology, chemistry and IT teaching and also the scientists to know more details about the Protein modeling, Molecular modeling and Drug Designing.

Workshop Highlights

Two theory lectures per day and one practical class will be held. See the enclosed list of theory and practical classes to be held during the workshop.

Day1: Protein structure Prediction, Energy Minimizations, Conformation analysis, Introduction to molecular dynamics

Day2:: Molecular Modelling

Day 3: Virtual Screening Using a High-Throughput Docking System

Day 4: Structure-Based Virtual Screening, Virtual screening Strategies

Day 5: Receptor, Ligand, De nova and fragment based drug design

HANDS ON EXPERIENCE (PRACTICALS) ON SYBYL SOFTWARE

Day1: Protein structure prediction, Energy minimizations, Peptide building, loop modeling

Day2: Molecular Modelling, Building small molecules, Dynamics and advanced dynamics

Day3: Structure based drug design, Receptor based drug Design

Day4: Ligand based drug design

Day5: Advanced Topics

About Seascape

Seascape (www.seascapelearning.com) is a science-focussed company offering computational software, research consultancy and informatics services in the drug discovery and nanotech space. Seascape operates out of California and India. Seascape is a Tripos partner for India and develops/supports the market for Tripos chemistry services, informatics products and services.

About Tripos, Inc.

Tripos (www.tripos.com) combines leading-edge technology and innovative science to deliver consistently superior chemistry research products and services for the biotechnology, pharmaceutical and other life science industries. Tripos collaborates with clients to accelerate and improve the creation of life-enhancing products. The company provides software products and consultancy services to develop, manage, analyze and share critical drug discovery information. Tripos' medicinal chemists and research scientists partner directly with clients in their research initiatives, leveraging stat-of-the-art information technologies and research facilities. Headquartered at St. Louis, MO., Tripos spans the world with global research operations and international client base.

REGISTRATION

Fee particulars: The participants will be charged a sum of Rs 5,000/- for students ,Rs. 7,000/- for scientists from Govt. institutions. and teachers,Rs. 10,000/- for industrial participants. This includes free lunch and related reading material. Interested candidates have to send a copy of their biodata along with a covering letter duly forwarded by the Head or Principal or Group Leader on or before 25th January 2005. Selected candidates will be intimated of their selection by 2nd February 2005. The DD should be drawn in favor of the Director, PGRRCDE, Osmania University, and Hyderbad payable at Hyderabad.

Number of seats: 30

20-academic/scientific participants

10 industrial participants

Send the Registraion detaials to Prof.P.B.Kavi Kishor, Workshop

Convener, Dept Genetics, OSmania Univ, Hyd-07, ph- 040-27682335, Mobile-9849137719 ; Natraj Cell- 944076110

Last Date for the receipt of the registration form: 25th Jan, 2005.

For further details contact:

Prof. P.B. Kavi Kishor, Workshop Convener

Department of Genetics,

Osmania University, Hyderabad (A.P)

Ph: 98491 37719 (Mobile), 040-27682335

e-mail : pbkavi@yahoo.com

 

P.Nataraj Sekhar, Department of Genetics

Osmania university

Hyderabad

Ph: 9440761102(mobile)

e-mail:nattu251@rediffmail.com

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