Computational Chemistry
Drug discovery through advanced chemistry. Enhancing projects with cutting edge expertise in medicinal, synthetic, and computational chemistry.
COMPUTATIONAL CHEMISTRY
In collaboration with medicinal chemists, computational chemists at BioDuro-Sundia play an integral role in identifying & optimizing novel leads against selected therapeutic targets using various computational tools. Our computational team assists in the design of novel scaffolds & helps prioritize targets to synthesize. We also support hit identification campaigns via virtual screening or via FBDD platform.
BioDuro-Sundia Advantage
- Deep integration with drug discovery teams
- Problem solving expertise and creativity
- Fast turnaround of results to enable short design cycles
- Responsive project management
- Broad therapeutic disease area expertise
- Experience in patenting strategies
Services
- Small molecule modeling
- Homology modeling
- MD-based protein conformational analysis
- Diverse/focused library design, enumeration and analysis
- Conformational analysis and comparison (QM/MM)
- 2D/shape/pharmacophore/structure-based virtual screening
- ADMET and physiochemical property prediction
- 2D/3D Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) model build
- Construct design and identification of amino acids for mutagenesis study
Capabilities
- Schrödinger small molecule modeling suite
- Spartan18 (Quantum Chemistry software)
- HP Z640 Linux workstation (14-CPU/64G-Memory)
- Lenovo P920 Linux workstation (20-CPU/64G-Memory/GPU-RTX2080Ti)