Research Position: Group Leader in Molecular Design and Drug Discovery

Research Position: Group Leader in Molecular Design and Drug Discovery

Overall purpose

The Group Leader will develop and implement research programs focused on the discovery and optimization of bioactive molecules and therapeutic candidates. They will integrate computational and experimental approaches, including molecular modeling, computational chemistry, structural biology, medicinal chemistry, biochemical assays, and cellular pharmacology, as appropriate to the research program. They will lead research from target identification and validation through hit discovery, hit-to-lead optimization, mechanism-of-action studies, and, where appropriate, preclinical candidate selection, with particular emphasis on structure- and mechanism-based molecular design.

Core research areas

1. Target identification and validation
   • Identification of therapeutically relevant molecular targets.
   • Analysis of target structure, function, essentiality, and druggability.
   • Integration of genomic, proteomic, structural and biochemical information.
   • Identification of pathogen- or disease-specific vulnerabilities.
2. Structure-based molecular design
   • Analysis of protein–ligand interactions.
   • Molecular docking and virtual screening.
   • Molecular dynamics simulations.
   • Binding-site and allosteric-site characterization.
   • Structure-based optimization of lead compounds.
   • Use of X-ray crystallography, cryo-EM and/or AlphaFold structural models.
3. Computer-aided drug discovery
   • Virtual screening of chemical libraries, with emphasis on natural products.
   • Pharmacophore modeling.
   • QSAR and machine-learning approaches.
   • Ligand-based and structure-based drug design.
   • Molecular property and ADMET prediction.
   • Free-energy and binding-affinity calculations.
   • Generative AI and computational molecular design.
4. Medicinal chemistry
   • Design of novel chemical entities and analogues.
   • Structure–activity relationship (SAR) studies.
   • Optimization of potency, selectivity, solubility, stability and permeability.
   • Design of covalent and non-covalent inhibitors.
   • Optimization of drug-like physicochemical and pharmacokinetic properties.

Complementary capabilities

1. Experimental validation
   • Development and optimization of biochemical assays.
   • Protein expression and purification.
   • Enzyme inhibition and binding assays.
   • Biophysical characterization of protein–ligand interactions.
   • Cell-based efficacy and mechanism-of-action assays.
   • Confirmation of computational predictions experimentally.
2. Mechanism of action and selectivity
   • Identification of molecular mechanisms responsible for compound activity.
   • Target engagement studies.
   • Profiling against related proteins and human homologues.
   • Identification of resistance mechanisms.
   • Evaluation of therapeutic selectivity.

Principal responsibilities

The successful candidate would be expected to:

• Develop independent research projects in molecular design and drug discovery.
• Formulate hypotheses and translate them into experimentally testable drug-discovery strategies.
• Build computational and experimental workflows for discovery of novel compounds.
• Lead multidisciplinary collaborations involving computational scientists, chemists, biologists, structural biologists and pharmacologists.
• Supervise graduate students, postdoctoral researchers and research technicians.
• Establish and maintain molecular modeling and drug-screening capabilities.
• Design and interpret biochemical, biophysical and cellular assays.
• Analyze and integrate high-dimensional molecular data.
• Generate intellectual property and publish research in high-impact peer-reviewed journals.
• Prepare competitive national and international research proposals.
• Establish collaborations with pharmaceutical, biotechnology and academic organizations.
• Contribute to the development of new therapeutic technologies and translational research programs.
• Demonstrate excellent communication skills.

Desired scientific expertise

Essential

• PhD or equivalent research experience in medicinal chemistry, computational chemistry, pharmaceutical sciences, biochemistry, biotechnology, molecular biology, structural biology, chemical biology or a related discipline.
• Demonstrated experience in drug discovery or molecular design.
• Strong understanding of biological and biochemical processes, protein structure, ligand binding and molecular recognition.
• Experience with computational molecular modeling and/or medicinal chemistry.
• Experience designing and interpreting biochemical or cellular assays.
• Strong scientific publication record.

Highly desirable

• Experience with:
  • Molecular docking and virtual screening
  • Molecular dynamics
  • Free-energy calculations
  • Pharmacophore modeling
  • QSAR
  • Protein–ligand structural analysis
  • NMR, Cryo-EM or X-ray crystallography
  • Chemical libraries and high-throughput screening
  • Covalent inhibitor design
  • Fragment-based drug discovery
  • Target engagement
  • ADME/ADMET
  • Computational drug repurposing
  • AI-assisted molecular design
  • Intellectual Property

Strategic research program priorities

In line with INDICASAT’s priorities in offering molecular solutions to tackle biomedical, one health, biodiversity and agricultural issues relevant to Panama and the Americas, particularly through the exploration and discovery of natural products, the successful candidate will be encouraged to develop and lead research programs in at least one of the following strategic areas:

• Natural product-based drug and bioactive molecule discovery.
• Structure-based drug design.
• Covalent drug discovery.
• Drug discovery in infectious diseases, including neglected tropical diseases.
• Cancer drug discovery, including the design of cancer vaccines and cancer cell therapy.

The successful candidate will be offered a tenure-track position endowed with a competitive salary, commensurate with their scientific and professional level, health benefits, and a starting research package including seed funding, use of institutional infrastructure and core facilities, one research assistant and institutional support to hire post-doctoral researchers and enroll graduate and undergraduate students.

Application Requirements

• Cover letter
• CV
• Research proposal
• Contact information for 3 referees

Applications

Dr. Timothy Thomson

Executive Director

INDICASAT-AIP

Ciudad del Saber, Panama City, Panama

e-mail: tthomson@indicasat.org.pa

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