top of page

Medicinal Chemistry
& Drug Design

The foundation of any medicinal chemistry program for creating innovative medicines begins with the selection of a disease-specific drug target. Drug targets can be molecular receptors, enzymes or transporters.


Drug Targets Selection

The foundation of any medicinal chemistry program for creating innovative medicines begins with the selection of a disease-specific drug target. Drug targets can be molecular receptors, enzymes or transporters. For example, there are about 800 G-Protein Coupled Receptors (GPCRs)  that are known to mediate a variety of cell signalling, growth and physiological processes. 


See Table 1 below for a list of currently utilized targets that is encoded by the human genome.

Scientists at PHARMA Inventor Inc., have hands-on experience working with many of these drug targets in multiple medicinal chemistry projects.

A person working on Drug target selection
Machinery in a Physics Lab

Hits Identification 
& Selection

High throughput screening of large collections of small molecules (up to 2 million chemical entities) in an automated manner is one of the many approaches medicinal chemists use for identification of hits. Typically, the hits selection process includes the following 7 steps:

1. Exclusion of hits with potential reactivity or bioassay interference

2. Re-synthesis and confirmation of hit structure

3. Re-testing and confirmation of on-target activity

4. Assessment of drug-like properties using computational analysis and early physicochemical and ADME measurements

5. Assessment of patent potential

6. Structure-activity relationship (SAR) evaluation

7. Ranking of hits or hit series to select the most promising for hit-to-lead step
Scientists at PHARMA Inventor Inc. have performed a number of these excursions in various medicinal chemistry projects and identified hits/ hit series that were considered promising to proceed for the hit-to-lead step.

Structure & Ligand-based drug designs can be used to optimize a lead compound's binding affinity, specificity to a target of interest while enhancing efficacy parameters, by eliminating unwanted properties to yield more efficient candidates. Such strategies have tremendous potential to save time and money to identify a new drug candidate compared to high throughput screening (HTS).

Scientists at PHARMA Inventor Inc. have working experiences & proprietary knowledge, techniques in employing Structure & Ligand-based drug design and other computer-aided drug design methods from various drug discovery programs.

Hit to Lead & Lead Optimization Studies

Progressing Hit compounds from the early screening phases of a drug discovery project to Lead compounds is called Hit-to-Lead or Lead Generation process. This is a complex and iterative process involving the interplay of multiple parameters such as activity, affinity, cross-reactivity, off-target effects, permeability, protein binding solubility and a combination of biochemical, biophysical and functional biological approaches. In this process, the binding potency of hit compounds is usually improved by several orders of magnitude, while maintaining target specificity and favourable pharmacodynamic and pharmacokinetic properties.

Refining and selecting well-characterized and optimized lead compounds to become drug pre-clinical candidates is a long and complex process. In this process, the chemical structures of lead compounds are optimally modified using synthetic organic chemistry and medicinal chemistry techniques to improve pharmaco-kinetic, pharmaco-dynamic and toxicological properties of lead compounds. This process also requires thorough characterization of lead compounds and their analogues using spectroscopic techniques such as NMR, MS, data relating to structure-activity relationships (SAR), quantitative SAR analysis (QSAR), mode of action analysis, toxicity, efficacy, and bioavailability.

The founders of PHARMA Inventor Inc. are synthetic organic and medicinal chemists themselves with over 15 years working experience & training in the area of drug discovery. PHARMA Inventor Inc. team can guide your medicinal chemistry projects seamlessly through all the drug discovery phases discussed above. We are skilled, hard-working and our highest priority is to deliver quality services to our clients in a fast-paced manner.

In brief, our synthetic organic and medicinal chemistry strengths include,

• Rational drug design and retro-synthesis analysis skills for the synthesis of
  new chemical entities (hits, leads and candidates)
• Synthesis in the range of few milligrams to kilograms
• Focused Chemical Library synthesis (manual and automated platform)
• Targeted structure-activity relationships
• Lead optimization for a successful pre-clinical candidate Selection.

bottom of page