Methods used in CASSMedChem lab
Experimental
- pKa
- BRLogD
- log kWIAM
- log k'80 PLRP-S
- Δlog KWIAM
- ChamelogD
- Chamelogk
- PAMPA
References
- Jimenez, D.G. et al. Chamelogk: A Chromatographic Chameleonicity Quantifier to Design Orally Bioavailable Beyond-Rule-of‑5 Drugs, J. Med. Chem. 2023, 66, 10681−10693
- Caudana, F. et al. Permeability prediction for zwitterions via chromatographic indexes and classification into ‘certain’ and ‘uncertain’, FutureMed. Chem. 2019, 11(13), 1553–1563
Computational
- Conformational sampling in different environments
- QSAR modeling
- Structure-based virtual screening
- PROTAC ternary complex modeling
References
- Rossi Sebastiano, M. et al. Refinement of Computational Access to Molecular Physicochemical Properties: From Ro5 to bRo5, J. Med. Chem. 2022, 65, 18, 12068–12083
- Rossetti, P. et al. DegraderTCM: A Computationally Sparing Approach for Predicting Ternary Degradation Complexes, ACS Med. Chem. Lett. 2024, 15, 1, 45–53