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 MO Calculations
- Database design and management
- High throughput screening (HTS) library design
- Parallel library design HTS hit analysis
- 2D/3D Virtual screening
- Internal databases
- HTS library 500K compounds
- Curia Reserve Collection: 160K compounds
- Curia Virtual Library: >10 Million
- External Sample collections (>> 10M)
- Internal databases
- 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 drug ability assessment Homology Modeling
- Molecular Dynamics Simulations
- Hypothesis-building
- Pharmacophore Analysis and Searching
- QSAR/Machine learning
- 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