Medicinal Chemistry – Lead Identification

The Medicinal Chemistry – Lead Identification unit will take on, explore, and optimize molecules in drug discovery projects. Synthetic and computational chemistry will be at the core of the so-called Design-Make-Test-Analyze cycle that characterizes a small molecule drug discovery program. The mission is to deliver small drug-like molecules with potency, selectivity, physicochemical and ADMET properties of sufficient quality to allow proof-of-concept animal studies. We work in close collaboration with our colleges in the hit-to lead unit.

A technology development program on DNA-encoded libraries was initiated in 2018. A dedicated instrument park with a LC-MS for analysis of DNA-conjugated molecules as well as a preparatory LC and a gel electrophoresis system is available. The first SciLifeLab DNA-encoded library containing one million compounds is available for selections. To learn more about the project, contact Johan Wannberg. In addition, we have access to commercial DNA-encoded libraries comprising over 1 billion unique compounds to be used for hit identification in drug discovery projects. Docent Vasanthanathan Poongavanam is now setting up machine learning methods to analyze data from the selections to gain information about the SAR and also to identify compounds that can be sourced from on-demand chemical libraries. With this method in hand, we foresee to have identified a cost and time efficient was to identify new hits in drug discovery programs.

Services

• Organic synthesis of bioactive compounds (small molecules and peptides).
• Medicinal chemistry expertise.
• Iterative design, synthesis and analysis of assay data to improve compound properties.
• Compound characterization, structure determination and purity analysis.
• Quantitative structure based activity relationships.
• Scale-up synthesis of bioactive compounds.
• Selection and purchase of commercial compounds.
• Synthesis of reference compounds.
• Competitive Intelligence
• Expertise in machine learning and medicinal chemistry
• DNA encoded libraries

Equipment

• Analytical UHPLC-MS.
• Automated flash chromatography systems.
• GCMS instruments.
• Hardware and software for Computer-Aided Drug Design.
• Microwave batch reactors.
• NMR spectrometers.
• Peptide synthesizer.
• Preparative HPLC instruments.

Using the unit

Please contact the Head of Unit, Ulrika Yngve.