ICIQ – Medicinal Chemistry
Drug discovery and development processes
The KTT-MedChem Unit is specialised in the development of drug discovery and medicinal chemistry projects in collaboration with pharmaceutical companies and biomedical research institutions. Our expertise spans across early stage hit finding to clinical candidate discovery.
The MedChem Unit counts with highly qualified PhD scientific personnel, with extended experience in the development of medicinal chemistry projects, and the ICIQ state-of-art equipment and resources to offer high-quality and optimal solutions for Medicinal Chemistry projects.
We have significant expertise in the optimisation of HTS hits and lead compounds, taking into account principles of IP, lead-likeness, synthetic feasibility and ADME properties. Wherever appropriate, computational chemistry capabilities are used in ligand- and structure-based methods, in order to prioritise new compounds to be synthesised.
Parallel synthesis and semiautomated purification systems enable the synthesis of chemical libraries for hit and lead optimisation. Additionally, the possibility of using ICIQ-High Throughput Experimentation (HTE) technology can accelerate the discovery and implementation of new and efficient synthetic methodologies.
Expertise
The interdisciplinary BREAKthrough project integrates academic and research institutions with SMEs and industry, covering the entire chain of knowledge and innovation.
Discovery of new biological active compounds for a specific therapeutic target. Chemical libraries screening, knowledge-based and De Novo design approaches.
Chemical structure modification of hits compounds to improve activity and ADME/TOX properties.
Drug design, synthesis of chemical libraries to optimise target interactions and pharmacokinetic properties through SAR (Structure Activity Relationships).
Optimisation of routes of synthesis and early scale-up optimisation of selected candidates for clinical trials.
Synthesis of small molecules including impurities, analytical standards, metabolites, chemical markers, catalysts, ligands, etc.
Design and synthesis of new or alternative synthetic routes for specific target molecules.
Computer assisted drug design using state of the art software tailored to the particular characteristics of the biological target. Ligand- and structure-based approaches. Docking, MD, de novo design, pharmacophores.
Highlighted projects and publications
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2022 - current | Institut d’Investigació Biomèdica de Girona Josep Trueta (IDIBGI)
Discovery of new molecules with a novel mechanism of action for the treatment of cancer
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2023 - current | Centro de Investigación Médica Aplicada-Universidad de Navarra (CIMA)
Discovery of more efficient cancer therapeutic agents
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2020- 2022 | ICIQ-AiCuris Joint Unit Company/Institution: AiCuris
Discovery of new antivirals and antibiotics drugs
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2009 - 2020 | ICIQ-Esteve Joint Unit Company/Institution: Laboratorios Esteve
Discovery of new drugs for the treatment of pain
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2021 | J Med Chem. 2021 Feb 25;64(4):2167-2185
Bicyclic Diazepinones as Dual Ligands of the α2δ1 Subunit of Voltage-Gated Calcium Channels and the Norepinephrine Transporter
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2021 | J Med Chem . 2021 Apr 22;64(8):5157-5170
Tricyclic σ1 receptor antagonists for the treatment of pain
Equipment
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State-of-art synthetic methodology
Catalysis. Enantioselective synthesis. Photochemistry. Parallel synthesis. Multireactors. Medium size scale-up reactor. Glove box and air-sensitive chemistry. Possibility of using ICIQ-High Throughput Experimentation Unit.
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Automated purification technology
Combiflash purification systems and semi-preparative HPLC.
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Analysis technology
MS-LC, HPLC, RMN, FT-IR, X-Ray, DSC, etc.
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Molecular modelling
Docking, molecular dynamics, visualisation and data management software.
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