v
Preface
Advances in computer hardware parallel by recent enormous progress in developing computer algorithms that utilize hundreds and even thousand of computer nodes
made applications of computational techniques to be indispensable in scientific research and fundamental science applications. Such research areas as computational
biology, molecular pharmacy and molecular medicine are certainly among those
where these computational applications are actively introduced. As the result, modern multiprocessor computers are able to treat real-life biological systems consisting of millions of atoms (ribosoms, nucleosoms, or even viruses) in a time frame of
hundred nanoseconds. This tendency manifests itself even more clearly in the area
of bioinformatics. Nowadays, combinatorial and high–throughput screening (HTS)
technologies are widely used in both academia and industry. The pharmaceutical
companies run the HTS platforms, incorporating libraries of several millions of
compounds. Also, there are more and more academic centers that conduct HTS
and integrate their platform with industrial drug discovery centers. Therefore, one
can safely say that the computational chemist has become a respectable member of
a drug design community, playing the same role as the synthetic or pharmacologists chemists. More and more often such projects have interdisciplinary character
presenting an interplay between the theory and the experiment. They are intended
to provide basic information as well as the data which could be used in practical
pharmacological and medical applications.
The proposed volume provides basic information as well as the details of computational and computational-experimental studies improving our knowledge on
functioning of alive, different properties of drugs, and predictions of new medicines. Whenever it is possible the interplay between the theory and the experiment
is provided. The unique feature of the book is the fact that such different in principles computational techniques as quantum-chemical and molecular dynamic approaches on one hand and quantitative structure–activity relationships on another
hand are considered inside one volume. The reviews presented in the volume cover
main tendencies and priorities in application of computational methods of quantum
chemistry, molecular dynamics and chemoinformatics to solve the tasks of pharmacy and medicine.
Preface
Advances in computer hardware parallel by recent enormous progress in developing computer algorithms that utilize hundreds and even thousand of computer nodes
made applications of computational techniques to be indispensable in scientific research and fundamental science applications. Such research areas as computational
biology, molecular pharmacy and molecular medicine are certainly among those
where these computational applications are actively introduced. As the result, modern multiprocessor computers are able to treat real-life biological systems consisting of millions of atoms (ribosoms, nucleosoms, or even viruses) in a time frame of
hundred nanoseconds. This tendency manifests itself even more clearly in the area
of bioinformatics. Nowadays, combinatorial and high–throughput screening (HTS)
technologies are widely used in both academia and industry. The pharmaceutical
companies run the HTS platforms, incorporating libraries of several millions of
compounds. Also, there are more and more academic centers that conduct HTS
and integrate their platform with industrial drug discovery centers. Therefore, one
can safely say that the computational chemist has become a respectable member of
a drug design community, playing the same role as the synthetic or pharmacologists chemists. More and more often such projects have interdisciplinary character
presenting an interplay between the theory and the experiment. They are intended
to provide basic information as well as the data which could be used in practical
pharmacological and medical applications.
The proposed volume provides basic information as well as the details of computational and computational-experimental studies improving our knowledge on
functioning of alive, different properties of drugs, and predictions of new medicines. Whenever it is possible the interplay between the theory and the experiment
is provided. The unique feature of the book is the fact that such different in principles computational techniques as quantum-chemical and molecular dynamic approaches on one hand and quantitative structure–activity relationships on another
hand are considered inside one volume. The reviews presented in the volume cover
main tendencies and priorities in application of computational methods of quantum
chemistry, molecular dynamics and chemoinformatics to solve the tasks of pharmacy and medicine.