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antiarrhythmic activity; (3) the evaluation of the spectrum and the extent of pharmacological effects and the optimization of the composition of naturally occurring
multicomponent drugs; and (4) the evaluation of the synergistic effects of mixtures
of drug substances. IT Microcosm consists of a package of 20 computer programs;
there is a separate free Microcosm White computer program.
Abbreviations
5-HT
5-Hydroxytryptamine
BA
Bayesian approach
CS
Conservative strategy
DLOOCV Double leave-one-out cross-validation
DM
Distance method
GA
Glycyrrhizinic acid
H
Histamine
in silico
research of biologically active substances that is performed using
a computer or via computer simulation
IT
Information Technology
LBDD
Ligand-Based Drug Design
LDM
Local distribution method
LOOCV
Leave-one-out cross-validation
LP
Lipid peroxidation
NNM
Nearest neighbor method
NS
Normal strategy
QSAR
Quantitative Structure-Activity Relationships
QSPR
Quantitative Structure-Property Relationships
RS
Risk strategy
SBDD
Structure-Based Drug Design
SHCV
Split-half cross-validation
ST
Self-testing
12.1 Introduction
In silico methods are currently common practice in drug discovery [61, 72]. The
methods for in silico drug design are traditionally divided into the following types:
2D and 3D approaches based on the way that a chemical structure is represented
[27] or SBDD and LBDD based on the information that is available about the structure of pharmacologically relevant target proteins [61]. The use of SBDD methods is standard under several circumstances, including cases where a 3D model is
not informative enough but there is sufficient information about the activity of the