Carbonic Anhydrase II Library

Carbonic Anhydrase II Library Carbonic Anhydrase II Library Carbonic Anhydrase II Library Carbonic Anhydrase II Library Carbonic Anhydrase II Library Carbonic Anhydrase II Library Carbonic Anhydrase II Library Carbonic Anhydrase II Library
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Desirable size of the custom library selection:
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Mg
  • Mg
  • uMol
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ChemDiv designed novel library of 5000 compounds towards Carbonic Anhydrase (CA) II

Carbonic Anhydrase (CA) II
  • CA as zinc-containing metalloenzymes are involved in many physiological processes: respiration, CO2 transfer, bone resorption, calcification, and others
  • CA inhibitors could have potential as anti-epileptic, anti-obesity, anticancer and anti-infective drugs
  • Number of CAII inhibitors are approved as drugs:
  • Dorzolamide – treats elevated intraocular pressure
  • Methazolamide – used as a diuretic
  • Topiramate – anti-epileptic drug used to manage seizures and prevent migraines

Statistics
  • More than 650 (189) publications indexed in the Pubmed database since 2018 (2020)
  •  More than 50 (24) distinct publications have deposited structures in the PDB database since 2018 (2020)
  • More than 12k associated bioactivities (ChEMBL 27)



The main steps of ACII Virtual Screening
  • Substructure search for desirable chemotypes
  • Docking of ~10K compounds from ChemDiv Stock to the binding site of ACII
  • Selection of ~6k compounds with ICM docking scores < -20.0 and Flare scores < -7
  • Calculation of electrostatic complimentarity™️ and selection of ~5k compounds with correlation > (0.1)
  • Prediction of physicochemical properties by ICM models
  • Final selection of ACII targeted library results in ~5K compounds
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