Rational drug design has become an important method or tool for the research and development of modern drugs.
Adding the computer aided drug design, bioinformatics, chemical information science to the new drug research
and development cycle, by using molecular docking and structure activity relationship (QSAR), molecular
properties, virtual screening compound database, drug metabolism and toxicity prediction methods for computer
aided drug design, providing synthetic compound with high probability of medicine. Computer aided drug design
and virtual screening can be divided into two ways: protein receptor structure and chemical information based
on known active ligand.
Quantum chemistry is one of the main methods for studying the catalytic mechanism of cytochrome metabolism.
The metabolic pathways of drug molecules will have a direct effect on the toxicity. Therefore, quantum chemistry
calculates drug molecules, metabolic reaction transition state electronic structure and energy barrier,
studying the reaction pathways and regioselectivity of drug molecules through cytochrome P450 metabolism to
predict stability and toxicity of drug molecules. In recent years, many articles explain the quantum chemical
calculation used in research methods and examples of drug metabolism pathways.
It is the basis of new drug research and development to discover novel compounds with biological activity. But
active compounds are not the drug candidates. Active compounds of medicine will be the key to new drug
research and development, so active compounds of ADME / T research has become necessary for research and
development of new drugs. It is shown that the ADME/T properties of the compounds are correlated with the
physicochemical properties of the compounds. Studying ADME / T of the active compounds at the same time,
characterizing active or inactive compounds physical and chemical properties. Establishing pharmacokinetic
parameters, biological degree and blood brain barrier permeability and toxicity associated with physical and
chemical properties, such as molecular weight, oil water partition coefficient logP and pKa, molecular
hydrogen receptor number, molecular table area, molecular volume and molecular dipole moment and so on.
In recent years, with the rapid progress of animal and human transporter proteins molecular identification,
we find transporter protein plays a crucial role on drug distribution, excretion and metabolism. These
kinds of protein are widely distributed in humans’ intestine, kidney, liver, and brain capillary endothelial
cells, becoming important factors of many drug pharmacokinetics. Some scholars even call the role of transporter
proteins to drugs a third phase of metabolism. The transporter is divided into two categories: ATP-binding
cassettes (ABC) transporter protein super family and solute carrier (SLC) super family (molecular mass is
50 ~ 100 kDa). The application design of specific transporter substrate can improve drug absorption, improve