The Department of Medicinal Chemistry at National Institute of Pharmaceutical Education and Research (NIPER) had organized a workshop on molecular modelling and pharmainformatics.
The workshop was designed to provide the participants with the maximum exposure through hands on practical training. Several theory lectures by eminent scientists were arranged such that the fundamentals behind the software tools become clear. In the workshop, fifteen hours were devoted to theory lectures, ten hours to hands-on-training including demonstration on supercomputer, eight hours to evening practice sessions and five hours to molecular modeling software demonstrations.
The topic, pharmainformatics, was selected for the workshop as the subject of bioinformatics and cheminformatics are very relevant parts of the computer aided drug design. When these are specifically employed for the purpose of drug design these two fields merge into one where the collective effort is termed as pharmainformatics.
The workshop was inaugurated by Prof. B. M. Deb of Punjab University. He delivered the keynote address and during his speech he mentioned the importance of manifold linkages between molecular structure and molecular properties as the basis of drug design. He also explained the applications of the electron density to establish the molecular properties in the ground state and the excited state.
Prof. V. M. Kulkarni, UDCT, Mumbai gave a brief talk on newer methods of drug discovery with a special emphasis on computer aided drug design, its practical application, limitations, along with a few successful explained successful use of some of the molecular modeling methods like CoMFA in drug design.
Prof. S. P. Gupta, BITS, Pilani in his lecture, gave an overview of the basic principles behind QSAR methodologies, with a special emphasis on significance of physico-chemical and Huckel parameters in drug design. Prof. F. S. Nandel, Punjab University, introduced the participants to the basic principles of energy minimization and conformational search. Dr. G. N. Sastry, Pondicherry University, gave an overview of structure based drug design and also elaborated the fundamental principles and the differences therein of the quantum chemistry and molecular mechanic methods. Dr. G. P. S. Raghava, IMTECH gave an introduction to bioinformatics and its application in drug design. Dr. K. V. R. Kishan, IMTECH gave an overview of structural biology and its implication to drug design.
Dr. P. V. Bharatam, NIPER, briefed the aspects of chemiformatics with an example of database searching and also explained the application of electronic structure methods in study of reaction mechanisms and drug design. Prof. Saranjeet Singh, NIPER, gave a talk on aspects of QSPR and its applications in pharmaceutical research. Dr. M. E. Sobhia, NIPER, explained the importance of small molecule crystallography and structural information in various aspects of drug design. Dr. Nilanjan Roy, NIPER, covered the basic concepts behind pharmacogenomics based personalized medicine. Along with the theory lecture sand hands-on training, demonstrations on few of the latest, state of the art molecular modeling softwares were given by Tripos, Tata Elxsi and Accelrys representatives.
Currently, besides running the academic programmes, NIPER, runs Continuous Education Programmes (CEP) in different areas of drug discovery, to upgrade and update the knowledge of academia, industry, and pharmacy professionals.
The present workshop was conducted under the continuous education program of NIPER. During the past three years, NIPER has run a number of seminars and workshops in which people not only from India but also from developing countries have participated. These programs, seminars and workshops conducted at NIPER were aimed at highlighting the cultural changes that are taking place in the areas of drug design, discovery and development. Computer aided drug design is an important part of the rational drug design approaches today. This is an interdisciplinary field that includes inputs from chemistry, biology, pharmacology, biotechnology, information technology etc. A major component of computer aided drug design is molecular modeling. This is an emerging branch of medicinal chemistry, which took shape as an offshoot of theoretical chemistry but with wide ranging applications. The various aspects of this field include the application of quantum mechanics, molecular mechanics, molecular docking, quantitative structure activity relationships (3D-QSAR), conformational analysis etc. techniques to drug discovery. The workshop was aimed at providing the necessary training to the participants in this field.
The course material was designed to include abstracts of the speakers, related articles, list of important books, and web links to the various molecular modeling software sites. Scientists, researchers, teachers and student across the country from various universities, institutes and industry from places like Jorhat, Jammu, Trivandrum, Bangalore, Hyderabad, Delhi, Chandigarh, Mesra, etc. participated in the workshop. The practical sessions were conducted in the computer centre of the institute. Scientists and research scholars helped the participants in the practical training of using software packages like, ChemOffice 6.0, Spartat 02, Alchemy 2000, and MOE. The demonstrations on the supercomputer (SGI Workstation) were given using various modules of Syby16.8.