What are the steps on rational drug design?

Molecular modeling is an important tool to aid the understanding of the fundamental concepts of structure-activity relationships, and to elucidate the mechanism of action of drugs (drug-receptor interaction), used in the teaching-research-extension.

What is the first step in rational drug design?

The first step in the discovery process of a new drug is the identification of the lead compound. The modern research tendency is to avoid the synthesis of new molecules based on chemical intuition, which is time and cost consuming, and instead to apply in silico rational drug design.

What is the essential step in drug design?

Once a lead compound is found, preclinical phase of drug development begins with in vivo research to determine the efficacy and safety of the drug. Researchers determine the following about the drug: Absorption, distribution, metabolization, and excretion information. Potential benefits and mechanisms of action.

What is rational drug designing?

Rational drug design refers to designing drug molecules that bind to a target (e.g. protein, nucleic acid). It relies on prior knowledge of the structure, function, and mechanism of the target, thereby avoiding random testing of thousands of molecules.

What is SAR and QSAR?

Abstract. (Q)Structure-Activity Relationships (QSAR and SAR) studies have been widely used in Medicinal Chemistry as a support in the drug’s discovery and development process, as well as in the study of harmful and poisonous substances in Toxicological Chemistry.

What are the four phases of drug development?

The Drug Discovery Process involves many different stages and series of actions. Typically, it can be divided into four main stages: Early Drug Discovery, Pre-Clinical Phase, Clinical Phases, and Regulatory Approval.

How many types of drug designs are there?

two types
Drug Design can be categorized as two types: Structure based drug design (SBDD) and Ligand based drug design (LBDD).

How are SAR studies done?

Structure Activity Relationship is typically evaluated in a table form, called an SAR table. SAR tables consist of the compounds, their physical properties, and activities. Experts review the table by sorting, graphing, and even scanning structural features in order to find possible relationships.

How do you develop SAR?

The development of a (Q)SARs model requires three components:

  1. A data set that provides activity (usually measured experimentally) for a group of chemicals (i.e., the dependent variable).
  2. A structural criteria or structure-related property data set for the same group of chemicals (i.e., the independent variables).

What are the steps of drug discovery process?

Drug Discovery

  1. Target Discovery.
  2. Target Validation.
  3. Lead Compound Identification.
  4. Lead Optimization.
  5. Investigational New Drug (IND) Application.
  6. Phase I Clinical Trials.
  7. Phase II Clinical Trials.
  8. Phase III Clinical Trials.