You are on page 1of 14


Pharmaceutical companies and medical researchers are constantly trying to find new drugs that will provide better treatments for cancer and other serious illnesses.

Disease fighting drugs attacks a disease

Robots would drop bits of each chemical into tiny vials

A hit occurred when substances and chemical produced desired reaction

Drug is able to stop these interactions by connecting to protein

Machines create thousands of chemicals per day

Drug connecting to protein = key fitting into a lock

Drug companies create huge of compounds and use robots to review samples


Boger, a former Merck & Company scientist decide to try different approach called structure based design. 1989, he formed a company called Vertex Pharmaceuticals, which would focus on figuring out what a lock looked like so it could fashion the right disease fighting key.


Find a custom molecule to fit that particular lock.

Powerful computers help evaluate the structures and properties of molecules

Identify the most promising candidates

Crystallize the proteins and examine the patterns left by the X-rays


companies trying to develop new drugs are very challenged because the drug discovery process is so painstaking and complicated. Powerful computers for analyzing molecular structure, databases organizing data about specific molecules and compounds, and software for visualizing and modeling molecules all play role in creating new knowledge and making that knowledge available to researches.


of computational techniques in drug discovery and development process is rapidly gaining in popularity, implementation and appreciation. Different terms are being applied to this area, including computer-aided drug design (CADD), computational drug design, computer-aided molecular design (CAMD), computer-aided molecular modeling (CAMM), rational drug design, in silico drug design, computer-aided rational drug design. Both computational and experimental techniques have important roles in drug discovery and development and represent complementary approaches.

Use of computing power to streamline drug discovery and development process

Leverage of chemical and biological information about ligands and/or targets to identify and optimize new drugs

Design of in silico filters to eliminate compounds with undesirable properties (poor activity and/or poor Absorption, Distribution, Metabolism, Excretion and Toxicity, ADMET) and select the most promising candidates.


expansion in drug discovery area has been made possible by advances in software and hardware computational power and sophistication, identification of molecular targets, and an increasing database of publicly available target protein structures. CADDD is being utilized to identify hits (active drug candidates), select leads (most likely candidates for further evaluation), and optimize leads i.e. transform biologically active compounds into suitable drugs by improving their physicochemical, pharmaceutical, ADMET/PK (pharmacokinetic) properties.


screening is used to discover new drug candidates from different chemical scaffolds by searching commercial, public, or private 3dimensional chemical structure databases. It is intended to reduce the size of chemical space and thereby allow focus on more promising candidates for lead discovery and optimization. The goal is to enrich set of molecules with desirable properties (active, drug-like, lead-like) and eliminate compounds with undesirable properties (inactive, reactive, toxic, poor ADMET/PK).