Computer Aided Drug Design (CADD)

CADD (Computer Aided Drug Design) methods can increase the odds of identifying compounds with desirable characteristics, speed up the hit-to-lead process and improve the chances of getting your compound past the hurdles of preclinical testing. Curia’s computer-aided drug discovery (CADD) services apply computational software and molecular simulation techniques to help identify novel hits or leads against selected therapeutic targets, as well as to support medicinal chemistry lead optimization programs. The CADD team is an active participant in drug drug discovery projects. CADD team members are inventors of new chemical structures by inspiration, visualization and computer evaluation of compound interactions.

Computational Chemistry and Cheminformatics

  • Conformational analysis
  • Ab initio molecular orbital (MO) calculations
  • Database design and management

High Throughput Screening (HTS) Library Design

  • Parallel library design
  • HTS hit analysis
  • 2D/3D Virtual screening
    • Internal databases available for virtual screening:
      • HTS library 500K compounds
      • Curia Reserve Collection (CRC): 160K compounds
      • Curia Virtual Library (CVL): >10 Million
    • External sample collections (>> 10M)

Hit-to-Lead and Lead Optimization

  • SAR analysis
  • Computational series expansion, scaffold replacement and other fragment-based approaches.
  • De novo and generative design

Protein Modelling

  • Binding site druggability assessment
  • Homology modeling
  • Molecular dynamics simulations

Hypothesis-building

  • Pharmacophore analysis and searching
  • QSAR/Machine Learning (ML)

Structure-guided drug discovery

  • Binding site refinement
  • Docking/scoring
  • Designing target-focused compound libraries

ADMET and DMPK evaluations

  • Profiling and filtering of chemical libraries for molecules with desired drug-like and DMPK properties
  • Computer modeling of DMPK properties including CYP inhibition and metabolism

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