In Vitro-In Silico Tools for Streamlined Development of Acalabrutinib Amorphous Solid Dispersion Tablets

In Vitro-In Silico Tools for Streamlined Development of Acalabrutinib Amorphous Solid Dispersion Tablets

Authors: Mudie D, Stewart AM, Rosales JA, Adam MS, Morgen MM, Vodak DT
Publication: Pharmaceutics
Keywords: absorption modeling, acalabrutinib, acid reducing agent, amorphous solid dispersions, bioavailability enhancement, enabled formulations, formulation design, gastroplus, in silico prediction, kinase inhibitor, pbbm, PBPK modeling, physiologically based biopharmaceutics, proton pump inhibitor, safe space, spray drying
Software: GastroPlus®

Amorphous solid dispersion (ASD) dosage forms can improve the oral bioavailability of poorly water-soluble drugs, enabling the commercialization of new chemical entities and improving the efficacy and patient...

IBI362 (LY3305677), a weekly-dose GLP-1 and glucagon receptor dual agonist, in Chinese adults with overweight or obesity: A randomised, placebo-controlled, multiple ascending dose phase 1b study

IBI362 (LY3305677), a weekly-dose GLP-1 and glucagon receptor dual agonist, in Chinese adults with overweight or obesity: A randomised, placebo-controlled, multiple ascending dose phase 1b study

Authors: Ji L, Jiang H, An P, Deng H, Liu M, Li L, Feng L, Song B, Zhang HH, Ma Q, Qian L
Publication: EClinicalMedicine
Keywords: Cohort Studies, MonolixSuite Playlist, obesity, pharmacokinetics, pkanalix feature, tolerability
Software: PKanalix®
Division: Lixoft

IBI362 (LY3305677) is a novel weekly-dose glucagon-like peptide-1 and glucagon receptor dual agonist being developed for the treatment of obesity and type 2 diabetes.

Machine Learning in Drug Discovery: A Review

Machine Learning in Drug Discovery: A Review

Authors: Dara S, Dhamercherla S, Singh Jadav S, Babu CHM, Ahsan MJ
Publication: Art. Intel. Review
Keywords: artificial intelligence, Digital pathology, drug discovery, machine learning, Prognostic biomarkers, Target validation
Software: ADMET Predictor®

This review provides the feasible literature on drug discovery through ML tools and techniques that are enforced in every phase of drug development to accelerate the research....

3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity

3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity

Authors: Jovanović M, Turković N, Ivkovic B, Vujić Z, Nikolic K, Grubišić S
Publication: Struct Chem
Keywords: computational ADME, computer-aided drug design, HIV/AIDS, HOMO-LUMO, molecular docking, proteases, quantitative structure-activity relationships (QSAR)
Software: ADMET Predictor®
Therapeutic Areas: Anti-effective

HIV protease inhibitors are one of the most important agents for the treatment of HIV infection.

Absence of Association Between Abatacept Exposure and Initial Infection in Patients With Juvenile Idiopathic Arthritis

Absence of Association Between Abatacept Exposure and Initial Infection in Patients With Juvenile Idiopathic Arthritis

Authors: Ruperto N, Brunner H, Tzaribachev N, Vega-Cornejo G, Louw I, Cimaz R, Dare J, Espada G, Faugier E, Ferrandiz M, Gerloni V, Quartier P, Silva CA, Wagner-Weiner L, Gandhi Y, Passarell JA, Nys M, Wong R, Martini A, Lovell DJ
Publication: J Rheumatol
Keywords: biological therapy, disease-modifying antirheumatic drugs, infection, juvenile idiopathic arthritis
Division: Cognigen

To assess the relationship between infection risk and abatacept (ABA) exposure levels in patients with polyarticular-course juvenile idiopathic arthritis (pJIA) following treatment with

Impact of Daridorexant, a Dual Orexin Receptor Antagonist, on Cardiac Repolarization Following Bedtime Dosing: Results from a Thorough QT Study Using Concentration-QT Analysis

Impact of Daridorexant, a Dual Orexin Receptor Antagonist, on Cardiac Repolarization Following Bedtime Dosing: Results from a Thorough QT Study Using Concentration-QT Analysis

Authors: Schilling U, Henrich A, Muehlan C, Krause A, Dingemanse J, Ufer M
Publication: Clinical Drug Investigation
Keywords: cardiac repolarization, concentration-QT analysis, daridorexant, insomnia

Daridorexant is a new dual orexin receptor antagonist currently in late-stage clinical development for the treatment of insomnia.

Pharmacokinetic Profile of Pimavanserin in Patients With Dementia-Related Psychosis and Concomitant Acetylcholinesterase Inhibitor Use: Modeling Data From the Phase 3 HARMONY Study

Pharmacokinetic Profile of Pimavanserin in Patients With Dementia-Related Psychosis and Concomitant Acetylcholinesterase Inhibitor Use: Modeling Data From the Phase 3 HARMONY Study

Authors: Darwish M, Jaworowicz DJ, Owen JS, Brandt T, DeKarske D, Stankovic S
Conference: Alzheimers Association International Conference
Keywords: 5HT2A receptor, AChEI, HARMONY, NCT03325556, pharmacokinetic, pimavanserin, serotonin-modulating
Division: Cognigen

Pimavanserin is a selective serotonin-modulating agent with inverse agonist/antagonist activity at the 5HT2A receptor, and to a lesser extent at...

Physiologically Based Pharmacokinetic Models Are Effective Support for Pediatric Drug Development

Physiologically Based Pharmacokinetic Models Are Effective Support for Pediatric Drug Development

Authors: Wang K, Jiang K, Wei X, Li Y, Wang T, song y
Publication: AAPS PharmSciTech
Keywords: children, dose selection, drug development, gastroplus, infants, mechanistic absorption, pbbm, PBPK model, PBPK modeling, pediatrics, physiologically based biopharmaceutics
Software: GastroPlus®

Pediatric drug development faces many difficulties. Traditionally, pediatric drug doses are simply calculated linearly based on the body weight, age, and body surface area of adults.

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Authors: Lenselink EB, Stouten PFW
Publication: J Comput Aided Mol Des
Keywords: D-MPNN, logP prediction, Multitask machine learning, SAMPL7
Software: ADMET Predictor®

Accurate prediction of lipophilicity—logP—based on molecular structures is a well-established field. Predictions of logP are often used to drive forward drug discovery projects.

Development of rivaroxaban microemulsion-based hydrogel for transdermal treatment and prevention of venous thromboembolism

Development of rivaroxaban microemulsion-based hydrogel for transdermal treatment and prevention of venous thromboembolism

Authors: Araújo CDCB, Simon A, Honório TDS, Da Silva SVC, Valle IMM, Da Silva LCRP, Rodrigues CR, de Sousa VP, Cabral LM, Sathler PC, do Carmo FA
Publication: Colloids Surf B Biointerfaces
Keywords: Anticoagulant, dermal absorption, dermal delivery, dose optimization, gastroplus, mechanistic absorption, Microemulsion-based hydrogel, pbbm, PBPK modeling, physiologically based biopharmaceutics, Rivaroxaban, tcat, Transdermal delivery, Venous thromboembolism
Software: GastroPlus®

We have developed a microemulsion (ME)-based hydrogel, containing propylene glycol, Azone®, Labrasol®, isobutanol and water (20:3:18:3:56), for the transdermal delivery of rivaroxaban (RVX). Formulation ME-1:RVX...

Combination of a biopharmaceutic classification system and physiologically based pharmacokinetic models to predict absorption properties of baicalein in vitro and in vivo

Combination of a biopharmaceutic classification system and physiologically based pharmacokinetic models to predict absorption properties of baicalein in vitro and in vivo

Authors: Liu Y, Sun J, Zhong L, Li Y, Er AN, Li T, Yang L, Dong L
Publication: Journal of Traditional Chinese Medical Sciences
Keywords: Absorption properties, baicalein, BCS, biopharmaceutical classification system, Chinese herb, gastroplus, in situ intestinal perfusion, intrinsic dissolution rate, IVIVE, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics, physiologically based pharmacokinetics, plant-based
Software: ADMET Predictor®, GastroPlus®

To determine the in vitro and in vivo absorption properties of active ingredients of the Chinese medicine, baicalein, to enrich mechanistic understanding of oral drug absorption.

An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine

An insight into the anticancer potential of carbamates and thiocarbamates of 10-demethoxy-10-methylaminocolchicine

Authors: Krzywik J, Aminpour M, Maj E, Moshari M, Mozga W, Wietrzyk J, Tuszynski JA, Huczyńskia A
Publication: Eur J Med Chem
Keywords: anticancer agents, Carbamate, Crystal structure, Docking studies, QSAR, Thiocarbamate, Tubulin inhibitors
Software: ADMET Predictor®

Colchicine shows very high antimitotic activity, therefore, it is used as a lead compound for generation of new anticancer agents. In the hope of developing novel, useful drugs with more favourable pharmacological...

Model-based dose selection for the phase 3 evaluation of molnupiravir (MOV) in the treatment of COVID-19 in adults

Model-based dose selection for the phase 3 evaluation of molnupiravir (MOV) in the treatment of COVID-19 in adults

Authors: Chawla A, Cao Y, Stone J, Birger R, Sardella S, Wan H, Gaffney L, Therien A, Murgolo N, Painter W, Painter GR, Wayne H, Grobler JA, Rizk ML, Butterton JR, Johnson MG, Brown ML, Paschke A, De Anda C, Gao W
Conference: ECCMID
Keywords: COVID-19, molnupiravir (MOV), pharmacokinetics, SARS-CoV-2
Division: Cognigen
Therapeutic Areas: Infectious Diseases

There is an urgent need for effective treatment options that are easily administered and readily implementable in health systems globally to reduce the impact of COVID-191