Medicinal Chemistry and Library Screening

At ChemDiv, we realize that every medicinal chemistry endeavor is unique and determined by both scientific and business considerations. Although we do routinely use a combination of ligand- and structure-based methods to attain scientific goals of your project, a plethora of unique chemistry and biology tools are available to meet target-specific challenges. Our seasoned team of project managers and business developers will make sure that deliverables, timelines and financial aspects are in line with your expectations (see product profile). When conducting a structure-activity relationship (SAR) studies, we take into consideration the most current target-, pathway- and/or cellular process understanding as well as lead-/drug-like or Fsp3 character and ex vivo ADME/tox properties of synthesized SAR matrix. A variety of computational, structural biology, in vitro, cellular and phenotypic evaluation tools are available to guide you through this process. Proper choice of the screening platform and read-out technique(s) is determined by the nature of your biological target, desired product profile and timelines. Rapid assessment of compound’s PK/tox properties and relevant intellectual property (IP) profile allows you to expeditiously identify a lead candidate.

A typical medicinal chemistry team structure involves 1:1 PhD-to-BS/MS level scientists. On average, our team members amass 5+ years of experience in synthetic chemistry and structure-based drug discovery. Size and content of a team is dictated by the nature of your project. Team leaders are selected based on their extensive drug discovery track record in major Pharma and/or Biotech and sound communication/reporting skills.

MedChem design involves creation of new compounds for pharmaceutical, medicine and other applications.

Medicinal Chemistry and MedChem Design scheme


With a total collection of 1.5 million small molecule library compounds available as solid samples and solution/dry film, our compound libraries are instrumental in your hit-finding programs. Notably, ca. 20% of this collection is designed to tackle specific targets, pathways, cellular processes or disease areas. These so-called focused small molecule libraries are assembled using available target- and ligand information, actual ‘wet’ biology combined with the most current compound library design trends including lead-likeness, Fsp3, soluble diversity, blood-brain barrier permeability, medium-/large-size and spiro-heterocycles, fragment-based, amino acid-, b-/g-turn-, peptide- and helix-mimetics, autophagy-, protein-protein interaction modulation and many other concepts. For the entire list of custom-built small molecule libraries, click on the focused compound libraries link.

Frequently, in silico docking of candidates, scoring of the resulting data and selection of the actual compound set using our internal Computer Aided Drug Design (CADD) platform is the first step in screening process. Our team of molecular, cell and structural biologists could help you with attaining the actual ‘wet’ 3D structure of a target or a relevant construct as an apo-protein or in complex with a ligand of interest. Fragment-based compound library, protein engineering, cloning, expression, purification, co/crystallization and x-ray crystallography are just a few components of this approach.

‘Traditional’ fluorescence- and radioactivity-based high-throughput screening (HTS) assays are strategically complimented with the state-of-the art phenotypic and high-content screening platforms. The latter is the key technology used at ChemDiv to study stem-cell (iPS/mES) differentiation and autophagy phenomena. Additional cellular ‘events’ of interest to our team include endocytosis and receptor recycling.

ChemDiv offers a variety of discovery chemistry services including in vitro, ex vivo, in vivo screening services, formulation development, IND package preparation and Phase I/II clinical studies. These could be implemented in either standalone or integrated drug discovery mode. Our multi-disciplinary team have an extensive experience in delivering late stage IND and clinical candidates in key therapeutic areas including CNS-, oncology-, CV/metabolic- and anti-viral/-infective diseases.


A combination of SAR efforts, thorough ADME/tox evaluation and early PKPD/tox studies conducted in several rounds allows our team to narrow down chemical series that are selected as lead candidates and back-ups. Notably, the entire process is accomplished with a rigor common within the discovery chemistry industry. A desired product profile aimed at the optimized early safety/efficacy window is proposed, discussed with your team and implemented at this stage. Whether we focus on improving a specific parameter of your molecule(s) or progressing series from hit to a lead candidate stage, every step of this process is thoroughly documented, rationalized and communicated in terms of the accepted project flow metrics. A sophisticated panel of fragment-based, in vitro, cell-based, phenotypic, ex vivo and in vivo assays/platforms has been established to mediate this process. Importantly, our trained team of biologists can evaluate, validate and adopt your internal protocol(s) or a literature process in order to ‘industrialize’ an assay and to maximize screening success.


We follow a robust pharma metrics in order to identify lead candidates that feature favorable activity, pharmacology, selectivity, ex vivoADME and early PKPD/tox profile in order to advance them into the lead status. Rigorous assessment of screening compound’s efficacy in designated disease model(s), PK and sub-chronic/chronic toxicity in multiple species are integral parts of this effort. Our team is very sensitive to your request(s) for specific ex vivo/in vivo and bioanalytics study protocols. Moreover, we are delighted to further expand our understanding of the target’s engagement using modern ‘omics’ platforms including genomics, proteomics and metabolomics. Development of formulation, synergistic mixes and/or repurposing along with early assessment of lead’s intellectual property yields a robust patent positioning for your program.


On behalf of our clients, we have developed agents targeting a plethora of targets and cellular processes. These include selective and dual kinase inhibitors, modulators of GPCRs, ligand- and voltage-gated ion channels, quiescent cancer cells, pro-inflammatory and proteasome signaling cascades, macro- and chaperone-based autophagy, developmental pathways (Hh/Smo, Wnt, TGF/BMP, NHR), stem cell differentiation, anti-viral and anti-bacterial agents. Multiple programs have culminated in the identification of leads and Phase I/II clinical development candidates. Every project of this nature involves detailed target- and financials/timeline analysis to culminate in a product profile. For specific examples, please contact our team at chemdiv@chemdiv.com.

Learn More About ChemDiv’s Quarter of a Century Experience in Discovery Chemistry Services

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