Animal models have suggested that the combination of pretomanid with pyrazinamide and moxifloxacin (PaMZ) may shorten TB therapy duration to 3–4 months.
Integrating In Vitro Testing and Physiologically-Based Pharmacokinetic (PBPK) Modelling for Chemical Liver Toxicity Assessment – a Case Study of Troglitazone
In vitro to in vivo extrapolation (IVIVE) for next-generation risk assessment (NGRA) of chemicals requires computational modeling and faces unique challenges.
Combination of Gemcitabine with Cell-Penetrating Peptides: A Pharmacokinetic Approach Using In Silico Tools
Gemcitabine is an anticancer drug used to treat a wide range of solid tumors and is a first line treatment for pancreatic cancer.
Toxicity Assessment of Herbal Medicine Using Zebrafish Embryos: A Systematic Review
Herbal remedies have been practiced by humans over centuries and therefore possess time-proven safety.
Quantitative Systems Toxicology Approaches to Understand and Predict Drug-Induced Liver Injury
The DILI-sim Initiative is a public-private partnership that has applied quantitative systems toxicology modeling to develop software (DILIsym) that has improved mechanistic understanding of DILI.
Mechanistic Dissolution Modeling of a Poorly Soluble Drug; an Evaluation of Formulation Influence and Simulation Parameters for Enhancing Predictive Capability
In early drug development, the selection of a formulation platform and decisions on formulation strategies have to be made...
The development of a population physiologically based pharmacokinetic model for mycophenolic mofetil and mycophenolic acid in humans using data from plasma, saliva, and kidney tissue
Mycophenolic acid (MPA) is used widely to prevent graft rejection in kidney‐transplant patients.
Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters
Oral administration of drug products is a strict requirement in many medical indications.
Pharmacokinetic basis for dosing high-dose methotrexate in infants and young children with malignant brain tumours
No population pharmacokinetic studies of high‐dose methotrexate (HDMTX) have been conducted in infants with brain tumours, which are a vulnerable population.
Population pharmacokinetics of orally administrated bromopride: Focus on the absorption process
Bromopride is a prokinetic and antiemetic drug used to treat nausea and vomiting.
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
The acid–base dissociation constant, pKa, is a key parameter to define the ionization state of a compound and directly affects its biopharmaceutical profile.
2D QSAR, ADMET prediction and multiple receptor molecular docking strategy in bioactive compounds of Gracilaria corticata against Plasmodium falciparum
Delivering a safer drug is a challenge for medicinal chemistry.
Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with In Vivo Anti-Tumor Activity
We report the discovery of a potent and isozyme-selective MTHFD2 inhibitor, DS18561882 (2).
Utilization of In Vitro, In Vivo and In Silico Tools to Evaluate the pH-Dependent Absorption of a BCS Class II Compound and Identify a pH-Effect Mitigating Strategy
To describe a stepwise approach to evaluate the pH effect for a weakly basic drug by in vitro, in vivo and in silico techniques and identify a viable mitigation strategy that addresses the risk.
Combinatorial Designing of Novel Lead Molecules Towards the Putative Drug Targets of Extreme Drug-Resistant Mycobacterium tuberculosis: A Future Insight for Molecular Medicine
Mycobacterium tuberculosis (Mtb) is one of the notorious pathogens which has led to high mortality rates and demonstrated extreme drug resistance (XDR) to most of the conventional drugs and become a potential threat to public health worldwide.
New approaches to the synthesis of benzo[h]pyrroloisoquinoline derivatives
An effective strategy for the synthesis of benzo[h]pyrrolo[2,1-a]isoquinoline derivatives has been developed.
Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context
We report predictive models of acute oral systemic toxicity representing a follow-up of our previous work in the framework of the NICEATM project.
A path to next-generation reproducibility in cheminformatics
Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.”
Discovery and structure–activity relationship of plastoquinone analogs as anticancer agents against chronic myelogenous leukemia cells
Two series of amino‐1,4‐benzoquinones (AQ1–18) based on the structural analogs of plastoquinones were synthesized and the structure–activity relationship against chronic myelogenous leukemia activity was examined.