Numerical computing, intelligent analysis

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. 

In the present time with almost unlimited computer facilities in the analytical laboratory, analytical chemists should be able to obtain substantial benefits from the application of time series, information theory, multivariate statistics, a.o. factor analysis and pattern recognition, operations research, numerical analysis, linear algebra, computer science, artificial intelligence, etc. This is in fact what chemo-metricians have been doing for the past decades. 

Initially computational chemistry mainly referred to the more applied aspects of quantum chemistry. Computational chemistry now encompasses a wide variety of areas, which include quantum chemistry, molecular mechanics, molecular dynamics, Monte Carlo methods. Brownian dynamics, continuum electrostatics, reaction dynamics, numerical analysis methods, artificial intelligence, chemometrics and others. This chapter deals mainly with the first three of these areas. We focus on these areas for reasons of space, personal interest, and expertise, and because two of these (quantum mechanics and molecular mechanics) are areas that have received attention in the Journal of Chemical Education. We do not cover aspects related to computational polymer chemistry or computational materials science. 

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