Quickening the Pace of Drug Discovery with AI
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Quickening the Pace of Drug Discovery with AI

Authors: Levine D, Jamois E, Lawless M, Jones J
Keywords: admet predictor, AIDD, Artificial Intelligence-driven Drug Discovery (AIDD), gastroplus, machine learning, PBPK modeling
Software: ADMET Predictor®, GastroPlus®
Division: Cheminformatics

“The integration of our industry-leading ADMET Predictor and GastroPlus® mechanistic PBPK simulations into the initial generative chemical design process is what sets us apart from other machine learning drug design companies,” says AIDD Principal Scientist and former City of Hope Professor Jeremy Jones. “Our platform offers everything a medicinal chemist would want, at incredible speed.”

Lowly-buffered biorelevant dissolution testing is not necessarily biopredictive of human bioequivalence study outcome: Relationship between dissolution and pharmacokinetics

Lowly-buffered biorelevant dissolution testing is not necessarily biopredictive of human bioequivalence study outcome: Relationship between dissolution and pharmacokinetics

Authors: Matsui K, Nakamichi K, Nakatani M, Yoshida H, Yamashita S, Yokota S
Publication: Int J Pharm
Keywords: ACAT, bioequivalence, biopharmaceutics, dissolution method, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based pharmacokinetics, vbe
Software: GastroPlus®

It has been revealed that buffer capacity of aspirated human intraluminal fluid is much lower than that of in vitro compendial dissolution media. Since buffer capacity signif

Investigating bile acid-mediated cholestatic drug-induced liver injury using a mechanistic model of multidrug resistance protein 3 (MDR3) inhibition

Investigating bile acid-mediated cholestatic drug-induced liver injury using a mechanistic model of multidrug resistance protein 3 (MDR3) inhibition

Authors: Beaudoin J, Yang K, Adiwidjaja J, Taneja G, Watkins PB, Siler SQ, Howell BA, Woodhead JL
Publication: Frontiers in Pharmacology
Keywords: bile acids, cholangiocyte toxicity, cholehepatic, MDR3, MDR3 inhibition
Software: DILIsym®
Division: PBPK

Inhibition of the canalicular phospholipid floppase multidrug resistance protein 3 (MDR3) has been implicated in cholestatic drug-induced liver injury (DILI), which is clinically...

N-Derivatives of (Z)-Methyl 3-(4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylates as Antimicrobial Agents—In Silico and In Vitro Evaluation

N-Derivatives of (Z)-Methyl 3-(4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylates as Antimicrobial Agents—In Silico and In Vitro Evaluation

Authors: Pertrou A, Geronikaki A, Kartsev V, Kousaxidis A, Papadimitriou-Tsantarliotou A, Kostic M, Ivanov M, Nicolaou I, IS Vizirianakis
Publication: Pharmaceuticals
Keywords: ADMET, antibacterial activity, antifungal activity, antimicrobial, cytotoxicity, Indole, molecular docking, rhodamine
Software: ADMET Predictor®
Therapeutic Areas: Anti-effective

Herein, we report the experimental evaluation of the antimicrobial activity of seventeen new (Z)-methyl 3-(4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylate derivatives.

Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds

Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds

Authors: Basharat Z, Murtaza Z, Siddiqa A, Alnasser SM, Meshal A
Publication: Mol Divers
Keywords: biopharmaceutics, disease states, gastroplus, hepatic impairment, pbbm, PBPK modeling, physiologically based pharmacokinetics, population simulations
Software: GastroPlus®

Kingella negevensis belongs to the Neisseriaceae family. It is implied that it has significant virulence potential due to RTX toxin production, which can cause hemolysis.

Cationic nanoliposomes of carvedilol for intranasal application: In vitro, in vivo and in silico studies

Cationic nanoliposomes of carvedilol for intranasal application: In vitro, in vivo and in silico studies

Authors: Kar S, Singh SK
Publication: J Drug Deliv Sci Technol
Keywords: gastroplus, inhaled drug product, nasal delivery, pbbm, PBPK modeling, pcat, physiologically based pharmacokinetics, pulmonary absorption
Software: GastroPlus®

Carvedilol (CVD) is a non-selective β and α adrenoreceptor blocker, useful in treating hypertension, angina pectoris, congestive heart failure (CHF), and coronary artery...

Safety, Tolerability, and Pharmacokinetics of Nebulized Hydroxychloroquine: A Pilot Study in Healthy Volunteers

Safety, Tolerability, and Pharmacokinetics of Nebulized Hydroxychloroquine: A Pilot Study in Healthy Volunteers

Authors: Hawari F, Dodin Y, Tayyem R, Najjar S, Kakish H, Fara MA, Zou’bi AA, Idkaidek N
Publication: J Aerosol Med Pulm Drug Deliv
Keywords: gastroplus, inhaled drug product, pbbm, PBPK modeling, pcat, physiologically based pharmacokinetics, pulmonary absorption
Software: GastroPlus®

Background: Early in the coronavirus disease 2019 (COVID-19) pandemic, hydroxychloroquine (HCQ) drew substantial attention as a potential COVID-19 treatment...