Results 81 to 90 of about 6,707 (205)

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

Calculated statistical parameters of the final QSPR model.

, 2023
Calculated statistical parameters of the final QSPR model.
Judith Glienke (14522235), Michael Stelter (5058443), Patrick Braeutigam (8415072)   +2 more
core   +1 more source

Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces

, 2023
This paper describes first how Euclidian- and Minkowskian–Banach spaces are related via the definition of a metric or signature vector. Also, it is discussed later on how these spaces can be generated using homothecies of the unit sphere or shell.
Carbó-Dorca, Ramon
core   +1 more source

Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models

, 2016
The use of large descriptor pools in multilinear QSAR/QSPR approaches has recently been increasingly criticized for their sensitivity to “chance correlations”.
Svetoslav Slavov (2407396), Mati Karelson (748846), Dimitar A. Dobchev (2282701), Alan R. Katritzky (455231)   +3 more
core   +1 more source

Topological Descriptors of Colorectal Cancer Drugs and Characterizing Physical Properties Via QSPR Analysis

International Journal of Analytical Chemistry
Topological descriptors and QSPR analysis are statistical techniques that are highly beneficial for analyzing various physical and chemical characteristics of molecular graphs without necessitating expensive and time-consuming laboratory experiments. The
Sumiya Nasir
doaj   +1 more source

QSPR modeling with signatures

, 2010
I had to dig deep to find posts on QSAR modeling. There are quite a few on QSAR in Bioclipse, but that focuses on the descriptor calculation.
openaire   +1 more source

QSPR Treatment of Solvent Scales

, 2019
The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented.
Sulev Sild (2155315), Mati Karelson (748846), Tarmo Tamm (2084818), Alan R. Katritzky (455231), Yilin Wang (490921)   +4 more
core   +1 more source

Combining QSPR modeling and the VIKOR method to rank opioid analgesic drugs via topological indices

Results in Chemistry
Opioid analgesic drugs are widely used in modern medicine for pain management, anesthesia, and palliative care, making the study of their physicochemical properties essential for drug design and optimization.
Geethu Kuriachan, Parthiban A.
doaj   +1 more source

MULTIVARIATE LINEAR QSPR/QSAR MODELS: RIGOROUS EVALUATION OF VARIABLE SELECTION FOR PLS

Computational and Structural Biotechnology Journal, 2013
Basic chemometric methods for making empirical regression models for QSPR/QSAR are briefly described from a user's point of view. Emphasis is given to PLS regression, simple variable selection and a careful and cautious evaluation of the performance of ...
Kurt Varmuza, Peter Filzmoser, Matthias Dehmer   +2 more
doaj   +1 more source

Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors

Toxics
Per- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada, Samuel Jordan, Joshua Mathew, Coby Loveranes, James Moran, Harrish Ganesh, Sivanesan Dakshanamurthy   +6 more
doaj   +1 more source