Ligand Based Drug Design Biology Essay

Medicilon’s structural biology department offers services supporting structure-based drug discovery from determination of novel targets to final structures. Our platform is one of the earliest established structural biology platforms in China and has been certified by the Shanghai Government.

Computational Biology & Molecular Modeling

- Structural-Based Drug Design (SBDD)

- De Novo Drug Design

- Virtual Drug Screening

- Quantitative Structure-Activity Relationship (QSAR)

- ADMET Property Optimization

In practice, drugs were found by synthesizing the variety of compounds in taking a long time as well as many step processes against in vivo biological screens and additional examine is required for their pharmacokinetic properties, metabolic studies and possible toxicity studies. Such pre determined development process has resulted in higher success rates. This type of systematic development process which reduces the various failures such as poor pharmacokinetic studies, lack of efficacy, animal toxicity, adverse effects in humans and various miscellaneous factors.

The process of drug discovery has been cause the major change with the arrival of genomics, bioinformatics, proteomics, and effective technologies like, combinatorial chemistry, virtual screening, high throughput screening (HTS), de novo drug design, in vitro studies and in silico studies for pharmacokinetic screening and also for the structure-based drug design.

The In silico procedures are very useful in identifying drug targets via bioinformatics tools such as computer software programs. Further it is used to examine the lead structures for potential binding or active sites, produce structurally similar molecules, verifying for its drug likeness properties, dock these active molecules (ligands) with the target enzyme, arrange them according to their binding attractions, and finally optimize the lead molecules for to enhance its binding properties.

Nowadays the computers and various computational methods are developed for following reasons such as,

To reduce the complexity

Time consuming

Accurate results


Lower cost

Novel target identification

Various facilities which brings the drug discovery process in a very simplest way those are,

High performance computing

Data management software

Internet and etc.,

Major advantages of computation in the drug development process as follows,

Virtual screening and de novo drug design

In silico pharmaco kinetic properties prediction

Improved methods for to determine protein-ligand binding.

Currently various protein targets are available through many newer techniques such as



Bio informatic methods,

Nowadays the demand is increased for computational methods that can encounter and examine active sites of the lead molecules and propose its possible drug molecules that can bind particularly in these binding sites. Usage of computers at early steps is concurrently reducing the cost and time need for the drug discovery and development process.