Results 161 to 170 of about 24,681 (243)

Structure-Based Screening of Deep-Sea Microbial Metabolites Against <i>Plasmodium falciparum</i> Dihydroorotate Dehydrogenase. [PDF]

Biology (Basel)
Singh A, Rengasamy KRR, Benjakul S.
europepmc   +1 more source

ADME Study [PDF]

, 2020
openaire   +1 more source

Reliable Apparent Permeability Prediction Through Benchmarking, Stability, Uncertainty Quantification, and Explainable Machine Learning

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 8, August 2026.
ABSTRACT Apparent permeability (Papp$$ {P}_{app} $$) of a drug molecule serves as a principal indicator of drug absorption for pharmacokinetic modeling, and accurate prediction of Papp$$ {P}_{app} $$ values using machine learning would avoid time‐consuming and expensive In Vitro experiments.
Rajdeep Mondal, Rajith K. R. Rajoli, Andrew Owen, Soumitra Samanta   +3 more
wiley   +1 more source

Ligand-Based Pharmacophore Modeling and Structure-Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS-CoV-2 Spike Protein-ACE2 Receptor Interaction. [PDF]

ChemMedChem
Delgado-Maldonado T, Vargas-Salas G, Bandyopadhyay D, Moreno-Rodríguez A, Ortiz-Pérez E, Rivera G.   +5 more
europepmc   +1 more source

Machine Learning Enables Rapid Prediction of Acid‐Reducing Agent Drug Interactions: A Streamlined Complement to PBPK Modeling

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 8, August 2026.
Machine Learning Enables Rapid Prediction of Acid‐Reducing Agent Drug Interactions: A Streamlined Complement to PBPK Modeling. ABSTRACT pH‐dependent drug–drug interactions (DDIs) commonly occur when acid‐reducing agents (ARAs) are co‐administered with weakly basic drugs.
Yuanfang Qin, Lehua Yu, Tao Chen, Yonghui Zuo, Hongyun Wang, Guoping Yang, Qi Pei   +6 more
wiley   +1 more source

Data-driven design and screening of novel <i>Klebsiella pneumoniae</i> carbapenemase-2 β-lactamase inhibitors using a generative CLM. [PDF]

RSC Adv
Tariq SS, Haleem MS, Uddin R.
europepmc   +1 more source

A Systematic Review of Published Physiologically Based Pharmacokinetic Models for Drug Excretion Into Human Breastmilk: Knowledge Gaps and Opportunities to Optimize Reporting and Modeling Practices

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 8, August 2026.
ABSTRACT Physiologically based pharmacokinetic (PBPK) modeling is increasingly used to predict infant exposure to medications via breast milk. Existing guidance on reporting of PBPK modeling analyses is unstructured and nonbinding to researchers. We evaluated reporting practices and modeling approaches in published PBPK modeling studies.
Joshua Kiptoo, Davies Otieno, Kenta Yoshida, Neel Deferm, Aida Nakayiwa Kawuma, Francis Williams Ojara, Adeniyi Olagunju, Jackson K. Mukonzo, Catriona Waitt   +8 more
wiley   +1 more source

In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors. [PDF]

J Comput Aided Mol Des
Ogawa H, Ohta M, Ikeguchi M.
europepmc   +1 more source

Discovery of Spirochromanone‐Based Molecular Hybrids as Promising Anticancer Leads: An Integrated Experimental and Theoretical Study

ChemistrySelect, Volume 11, Issue 31, 17 August 2026.
This work shows the new class of spirochromanone‐based molecular hybrids as promising anticancer agents. Several compounds displayed promising activity against RAMOS cells with an IC50 range of 1.11–1.47 µM, and CCRF‐CEM cells with an IC50 range of 7.71–13.55 µM.
Ramesh Reddy Mudda, Rambabu Gundla, Vikram Basava, Baji Baba Shaik, Vani Madhuri Velavalapalli, Ramanaiah Chennuru, Soňa Gurská, Viswanath Das, Naresh Kumar Katari   +8 more
wiley   +1 more source

DeepSnap: From Three-Dimensional Molecular Images to Quantitative Structure-Activity Predictions. [PDF]

Int J Mol Sci
Uesawa Y.
europepmc   +1 more source