Service range

Small molecule drug discovery

Step 1: Target modeling, pocket identification, scaffold identification

        Build models,  identify potential binding pocket(s), and identify potential scaffolds via virtual screening and AI design


Step 2: Hit identification, lead identification, rational drug design

        Generate structurally valid docking poses for different analogs in protein target domains or protein complex pockets (or propose alternative binding site as appropriate);

        Propose alignment of the different series within the binding site to allow cross fertilization of the different chemical series;

        Generate hypothesis on best vectors/pharmacophores that would provide productive SAR;

        Propose substitutive elements;

        Point to AAs (amino acids) within the binding site to be targeted for specific interactions pi-pi stacking, HBA/HBA (HBA/HBD hydrogen bond acceptor donor);

        Continuously support the project as compounds/data will be generated. Use ML(machine learning) to optimize models.


Step 3: Lead to PCC

        Optimize drug development process from design to candidate selection with precision and efficiency, including but not limited to selectivity analysis, stability studies, and partial ADMET evaluation, including physicochemical properties, metabolism, CYP450 interactions.

Service advantages

  • Computational Chemistry Experts: Employing molecular dynamics simulations and computational chemistry platforms for rational drug design insights.

  • Medicinal Chemistry Specialists: Evaluate drug efficacy, pharmacokinetics, and other properties crucial for drug development.

  • Seasoned Project Management: PM with extensive early-stage project management experience, serving clients including 7 publicly listed companies, 2 US biotechs, and 1 Asia-Pacific biotech.

Service process

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