CNS MPO Library
CNS MPO Library – largest commercially available diversity set specifically designed for Central Nervous System (CNS) drug discovery via Multi-Parameter Optimization for improved BBB-permeability.
Unique chemistry with strong IP potential.
CNS gentle Multi-Parameter Optimization (gMPO) for selecting BBB-permeable compounds it is:
Focus on Markush novelty molecules
Use of modified MPO and pMPO systems
Desirability thresholds for clogP, clogD7 _4 , HBD, pKa
Custom lead-like desirability thresholds for MW 280-400
Custom lead-like desirability thresholds for PSA 60-80
Custom diversity clustering
No more than one hydrogen bond donor.
No more than one strongly basic amine.
No free carboxylic acid functionality.
No undesirable chemical functionalities, such as electrophilic groups, acid labile groups, toxicophoric groups, PAINS structural fragments
Scoring Function for CNS Drugs ACS Med. Chem. Lett. 7, 89-93
• Hitchcock, S.A. (2012) Structural Modifications that Alter the P-Glycoprotein Efflux
Properties of Compounds J. Med. Chem. 55, 4877-4895
• Design of a Focused CNS Screening Collection at Takeda (2016) UK-QSAR and
Cheminformatics Group/Physchem Forum Meeting
• Mayol-Llinàs, J. et al. (2017) Assessing molecular scaffolds for CNS drug discovery. Drug
Discov. Today. 7, 965-969
• Wager, T.T. et al. (2016) Central nervous system multiparameter optimization desirability:
Application in drug discovery. ACS Chem. Neurosci. 7, 767-775
• Rankovic, Z. (2015) CNS drug design: balancing physicochemical properties for optimal
brain exposure. J. Med. Chem. 58 (6), 2584–2608