首页|Bilecik Seyh Edebali University Reports Findings in Artificial Intelligence (Exp lainable artificial intelligence in the design of selective carbonic anhydrase I -II inhibitors via molecular fingerprinting)
Bilecik Seyh Edebali University Reports Findings in Artificial Intelligence (Exp lainable artificial intelligence in the design of selective carbonic anhydrase I -II inhibitors via molecular fingerprinting)
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NETL
NSTL
By a News Reporter-Staff News Editor at Robotics & Machine Learning Daily News Daily News-New research on Artificial Intelligenc e is the subject of a report. According to news reporting originating from Bilec ik, Turkey, by NewsRx correspondents, research stated, "Inhibiting the enzymes c arbonic anhydrase I (CA I) and carbonic anhydrase II (CA II) presents a potentia l avenue for addressing nervous system ailments such as glaucoma and Alzheimer's disease. Our study explored harnessing explainable artificial intelligence (XAI ) to unveil the molecular traits inherent in CA I and CA II inhibitors." Our news editors obtained a quote from the research from Bilecik Seyh Edebali Un iversity, "The Pub- Chem molecular fingerprints of these inhibitors, sourced from the ChEMBL database, were subjected to detailed XAI analysis. The study encompas sed training 10 regression models using IC values, and their efficacy was gauged using metrics including R , RMSE, and time taken. The Decision Tree Regressor a lgorithm emerged as the optimal performer (R:0.93, RMSE: 0.43, time-taken: 0.07) . Furthermore, the PFI method unveiled key molecular features for CA I inhibitor s, notably PubChemFP432 (C( O)N) and Pub- ChemFP6978 (C( O)O). The SHAP analysis h ighlighted the significance of attributes like PubChemFP539 (C( O)NCC), PubChemF P601 (C( O)OCC), and PubChemFP432 (C( O)N) in CA I inhibitiotable n. Likewise, f eatures for CA II inhibitors encompassed PubChemFP528(C( O)OCCN), PubChemFP791 ( C( O)OCCC), PubChemFP696 (C( O)OCCCC), PubChemFP335 (C( O)NCCN), PubChemFP580 (C ( O)NCCCN), and PubChemFP180 (C( O)NCCC), identified through SHAP analysis. The sulfonamide group (S), aromatic ring (A), and hydrogen bonding group (H) exert a substantial impact on CA I and CA II enzyme activities and IC values through th e XAI approach."
BilecikTurkeyEurasiaAnhydraseArt ificial IntelligenceCarbon-Oxygen LyasesCarbonic Anhydrase ICarbonic Anhyd rasesEmerging TechnologiesEnzymes and CoenzymesHydro-LyasesMachine Learn ing
NETL
NSTL
