19^th International CODATA Conference
Category: Poster, Multi-disciplinary Use

Biocomputing, Drug Design And Database Systems

Ms. Lawal F. Oluwatoyin (toyinlawal@yahoo.com)
Pharmacy Department, University of Benin Teaching Hospital, Nigeria

The cellular targets (or receptors) of many drugs used for medical treatments are proteins. By binding to the receptor, drugs either enhance or inhibit its activity.

In drug design, potential compounds may be conceptualized for the performance of required function based on essential characteristics (pharmacophores) including idealized structural and physical properties. These essential characteristics may be expressed in 3-dimensional atomic orientation for optimal activity and binding to the target proteins. The pharmacophores may be used to search database for compounds with similar pharmacophores and to design new compounds with desired activity and binding.

The input of biocomputing in Drug design is to analyze the interactions between the drugs and its receptor site and to design molecules that give an optimal fit. This represents the idea that you can see exactly how your molecules interact with its target protein. This is in twofold: firstly the computer may help to optimize the pharmacological profile of existing drugs by guiding the synthesis of new and "better" compounds. Secondly, as more and more structural information on possible protein targets and their biochemical role in the cell becomes available, completely new therapeutic concepts can be developed. The computer helps in both steps: to find out about possible biological functions of a protein by comparing its amino acid sequence to databases of proteins with known function, and to understand the molecular workings of a given protein structure. Understanding the biological or biochemical mechanism of a disease then often suggests the types of molecules needed for new drugs.

Organized database systems with Algorithms make biocomputing more effective. Algorithms are the mathematical expression of information in a specialized environment. They are the bridge between data and understanding. These data can help scientists eliminate compounds that would not perform the required function and so helping to achieve the design of totally new molecules some that were never even thought of before. This makes data available from experimental analysis thus providing cheaper, faster and safer experimentation.