Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Authors: Isik M, Rustenburg AS, Rizzi A, Gunner MR, Mobley DL, Chodera JD
Publication: J Comput Aided Mol Des
Keywords: admet predictor, PK sampling, pKa prediction, Statistical Assessment of Modeling of Proteins and Ligands (SAMPL)
Software: ADMET Predictor®

The prediction of acid dissociation constants (pKa) is a prerequisite for predicting many other properties of a small molecule, such as its...

Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity

Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity

Authors: Pasha MA, Mondal S, Panigrahi N
Publication: Current Chem Lett
Keywords: ADMET predictions, antimicrobial, Ketene dithioacetals, LiOH.H20, Med chem Designer, molecular docking
Software: ADMET Predictor®

A simple and efficient method for the synthesis of fifteen novel ketene dithioacetals (2-(6-amino5-cyano-4-aryl-4H-1,3-dithiin-2-ylidene) malononitrile) via a one-pot three-component reaction of activated methylene...

Understanding Mechanisms of Food Effect and Developing Reliable PBPK Models Using a Middle-out Approach

Understanding Mechanisms of Food Effect and Developing Reliable PBPK Models Using a Middle-out Approach

Authors: Pepin XJ, Huckle JE, Alluri RV, Basu S, Dodd S, Parrott N, Emami Riedmaier A
Publication: AAPS J
Keywords: biopharmaceutics, food effect, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Over the last 10 years, 40% of approved oral drugs exhibited a significant effect of food on their pharmacokinetics (PK)...

Population Pharmacokinetic Analysis of BMS‐986166, a Novel Selective Sphingosine‐1‐Phosphate‐1 Receptor Modulator, and Exposure‐Response Assessment of Lymphocyte Counts and Heart Rate in Healthy Participants

Population Pharmacokinetic Analysis of BMS‐986166, a Novel Selective Sphingosine‐1‐Phosphate‐1 Receptor Modulator, and Exposure‐Response Assessment of Lymphocyte Counts and Heart Rate in Healthy Participants

Authors: Bihorel S, Singhal S, Shevell D, Sun H, Xie J, Basdeo S, Liu A, Dutta S, Ludwig EA, Huang H, Lin KJ, Fura A, Throup J, Girgis IG
Publication: Clin Pharmacol Drug Dev
Keywords: ALC, BMS‐986166, heart rate, PK/PD, S1P1R
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Sphingosine‐1‐phosphate (S1P) binding to the S1P‐1 receptor (S1P1R) controls the egress of lymphocytes from lymphoid organs and targets modulation of immune responses in

In silico pharmacokinetic study of vancomycin using PBPK modeling and therapeutic drug monitoring

In silico pharmacokinetic study of vancomycin using PBPK modeling and therapeutic drug monitoring

Authors: Ferreira A, Martins H, Oliveira JC, Lapa R, Vale N
Publication: Curr Drug Metab
Keywords: admet predictor, gastroplus, machine learning, PBPK modeling, physiologically based pharmacokinetics, QSAR
Software: ADMET Predictor®, GastroPlus®

Vancomycin has been in clinical use for nearly 50 years and remains as the first line treatment option for Gram-positive infections..

Development of a Physiologically-Based Pharmacokinetic (PBPK) Model of Nebulized Hydroxychloroquine for Pulmonary Delivery to COVID-19 Patients

Development of a Physiologically-Based Pharmacokinetic (PBPK) Model of Nebulized Hydroxychloroquine for Pulmonary Delivery to COVID-19 Patients

Authors: Idkaidek N, Hawari F, Dodin Y, Obeidat N
Publication: Drug Res (Stuttg)
Keywords: COVID-19, gastroplus, inhaled formulation, mechanistic absorption model, pbbm, PBPK modeling, pcat, physiologically based pharmacokinetics, pulmonary administration, pulmonary playlist
Software: GastroPlus®

Despite inconclusive evidence, chloroquine (CQ) and hydroxychloroquine (HCQ)are commonly used for the treatment of Corona virus Disease...

Best Practices in the Development and Validation of Physiologically Based Biopharmaceutics Modeling. A Workshop Summary Report

Best Practices in the Development and Validation of Physiologically Based Biopharmaceutics Modeling. A Workshop Summary Report

Authors: Parrott N, Suarez-Sharp S, Kesisoglou F, Pathak SM, Good D, Wagner C, Dallmann A, Mullin JM, Patel N, Riedmaier AE, Mitra A, Raines K, Butler JM, Kakhi M, Li M, Zhao Y, Tsakalozou E, Flanagan T, Dressman J, Pepin X
Publication: J Pharm Sci
Keywords: biopharmaceutical characterization, clinical pharmacokinetics, In vitro/In vivo (IVIVC) correlation(s), oral absorption, pharmacokinetic, Physiologically based pharmacokinetic (PBPK) modeling, Quality by design (QBD)
Division: PBPK

This workshop report summarizes the proceedings of Day 2 of a three-day workshop on “ Current State and Future Expectations of...

Patient-centric design for peptide delivery: Trends in routes of administration and advancement in drug delivery technologies

Patient-centric design for peptide delivery: Trends in routes of administration and advancement in drug delivery technologies

Authors: Ganesh AN, Heusser C, Garad S, Vicente M, Sanchez-Felix M
Publication: Medicine in Drug Discovery
Keywords: biopharmaceutics, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Utilizing peptides as therapeutic agents is considered an attractive approach for the treatment of various diseases due to their high...

Computational Modeling and Pharmacokinetics/ADMET Study of Some Arylpiperazine Derivatives as Novel Antipsychotic Agents Targeting Depression

Computational Modeling and Pharmacokinetics/ADMET Study of Some Arylpiperazine Derivatives as Novel Antipsychotic Agents Targeting Depression

Authors: Olasupo SB, Uzairu A, Adamu GS, Uba S
Publication: Chemistry Africa
Keywords: antipsychotic, DFT, QSAR, Serotonin Inhibitors
Software: ADMET Predictor®

This study focuses on Quantitative structure–activity relationship (QSAR) and in silico pharmacokinetics/ADMET predictions to investigate the structural...

Relationship between pimavanserin exposure and psychosis relapse in patients with dementia-related psychosis: clinical results and modeling analysis from the phase 3 HARMONY study

Relationship between pimavanserin exposure and psychosis relapse in patients with dementia-related psychosis: clinical results and modeling analysis from the phase 3 HARMONY study

Authors: Darwish M, Foff EP, Jaworowicz DJ, Passarell JA, Forman M, Owen JS, Stankovic S
Conference: American College of Neuropsychopharmacology
Keywords: Dementia-related Psychosis, Phase 3 HARMONY Study, pimavanserin
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Dementia-related psychosis impacts more than 2.4 million patients;1-5 however, there are no

Population Pharmacokinetic Analysis of Quizartinib in Healthy Volunteers and Patients With Relapsed/Refractory Acute Myeloid Leukemia.

Population Pharmacokinetic Analysis of Quizartinib in Healthy Volunteers and Patients With Relapsed/Refractory Acute Myeloid Leukemia.

Authors: Kang D, Ludwig EA, Jaworowicz DJ, Huang H, Fiedler-Kelly J, Cortes J, Ganguly S, Khaled S, Krämer A, Levis M, Martinelli G, Perl A, Russell N, Abutarif M, Choi Y, Mendell J, Yin O
Publication: J Clin Pharmacol
Keywords: AC886, acute myeloid leukemia, population pharmacokinetics, QuANTUM-R, Quizartinib, relapsed/refractory
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Quizartinib is an FMS-like tyrosine kinase 3 (FLT3) inhibitor that has shown robust clinical activity in patients with FLT3-internal tandem duplication-mutated relapsed/refractory acute myeloid leukemia (AML).

Cumulative Fraction of Response for Once- and Twice-Daily Delamanid in Patients with Pulmonary Multidrug-Resistant Tuberculosis

Cumulative Fraction of Response for Once- and Twice-Daily Delamanid in Patients with Pulmonary Multidrug-Resistant Tuberculosis

Authors: Mallikaarjun S, Chapagain ML, Sasaki T, Hariguchi N, Deshpande D, Srivastava S, Berg A, Hirota K, Inoue Y, Matsumoto M, Hafkin J, Geiter L, Wang X, Gumbo T, Liu Y
Publication: Antimicrob Agents Chemother
Keywords: Mycobacterium tuberculosis; PK-PD index; PK-PD target; cumulative fraction of response; delamanid; hollow-fiber system model of tuberculosis
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Pharmacokinetic (PK) and pharmacodynamic (PD) analyses were conducted to determine the cumulative fraction of response (CFR) for 100 mg twice-daily (BID)

Reliance: a smarter way of regulating medical products – The IPRP survey

Reliance: a smarter way of regulating medical products – The IPRP survey

Authors: Doerr P, Valentin M, Nakashima N, Orphanos N, Santos GML, Balkamos G, Saint-Raymond A
Publication: Expert Rev Clin Pharmacol
Keywords: good regulatory practices, regulatory affairs, WHO
Division: PBPK

A survey was conducted among national regulatory authorities' members of the International Pharmaceutical Regulators Programme (IPRP) to collect and share experiences of reliance approaches.