Medicinal Chemistry

Our team has hands-on experience across all stages of small molecule drug discovery. For the last 30–40 years, nearly every new drug has originated from the identification of a disease-driving protein. When a biologist discovers such a protein (the “target”), the next step is to find a chemical compound capable of interacting with and modulating its function—ideally inhibiting or restoring normal biological activity. This is where medicinal chemists come in.

Hit Identification via Virtual Screening

We offer in silico screening services to identify potential hit compounds and evaluate their initial suitability (“quality”). Virtual screening involves searching large compound libraries (often containing millions or even billions of molecules) using computational methods to simulate interactions with the target’s binding pocket. These libraries are available both commercially and via open-access platforms. Despite not having massive computing infrastructure, we possess sufficient capabilities to perform meaningful screening and prioritization. This space is becoming increasingly competitive with new companies focusing solely on computational drug discovery. Nonetheless, we offer this approach as an integrated part of our services.

Hit-to-Lead Optimization

Once a hit is identified—either through virtual screening or other discovery methods — the next phase is to optimize the compound into a lead structure. Initial hits often have suboptimal characteristics: weak activity against the target, poor selectivity, and undesirable physico-chemical properties. During optimization, our medicinal chemists propose structural modifications, synthesize analogues, and collaborate closely with biologists who evaluate the compounds’ performance against the target. This iterative cycle of design → synthesize → test → analyze continues until we converge on a promising structural class (lead compound). At this stage, we may introduce bold structural changes to improve efficacy, selectivity, and drug-like properties.

Lead Optimization Toward Clinical Candidate Selection

In the lead optimization phase, we refine a single lead series to improve not only potency and selectivity but also pharmacological, pharmacokinetic (PK), and pharmacodynamic (PD) profiles. Again, we apply the design → synthesize → test → analyze loop, but now focused around one core structure. Biological testing becomes broader and includes ADMET profiling, off-target effects, and in-vivo stability. The goal is to arrive at an "ideal molecule" — a development candidate — with balanced properties, ready to transition from discovery to preclinical development. At this point, the project transitions from the medicinal chemistry team to the development team, which further evaluates the compound’s manufacturability, formulates scalable and cost-efficient synthesis routes, and initiates formal safety and regulatory studies. The synthetic pathway developed during the medicinal chemistry stage is often not optimal for production purposes, so additional route scouting and process optimization is conducted — one of our key strengths in synthetic chemistry services.