Results 141 to 150 of about 36,144 (247)

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

, 2016
QSARINS (QSAR-INSUBRIA) is a new software for the development and validation of multiple linear regression Quantitative Structure-Activity Relationship (QSAR) models by Ordinary Least Squares method and Genetic Algorithm for variable selection.

core   +1 more source

Hybrid Membranes Based on Copper‐Containing Isoreticular Metal–Organic Framework and Polyetherimide as Good Catalysts for Textile Contaminant Removal in Wastewater

ChemistrySelect, Volume 11, Issue 36, 22 September 2026.
Hybrid membranes combining copper‐based metal–organic frameworks and polyetherimide provide an effective platform for textile contaminant removal through adsorption and catalytic oxidation. MOF immobilization within the polymeric matrix maintains high removal performance while facilitating catalyst recovery and reuse, highlighting the potential of ...
Poliana Vicente Martins, João Paulo Tavares Silva, Walace Doti do Pim, Eudes Lorençon, Luzia Sergina de França Neta, Raquel Vieira Mambrini   +5 more
wiley   +1 more source

Encoding Type and Position in Peptide QSAR: Application to Peptides Binding to Class I MHC Molecule HLA-A*0201

, 2007
Various QSAR approaches have evolved over time to find a relationship between chemical structure and biological response by translating the information in the chemical structure into a quantitative (Hansch approach) or qualitative (Free-Wilson approach ...
Alpeshkumar K. Malde, Khedkar, Santosh A., Santosh A. Khedkar, Raghuvir R. S. Pissurlenkar, Malde, Alpeshkumar K., Coutinho , Evans C., Pissurlenkar, Raghuvir R. S., Evans C. Coutinho   +7 more
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Re‐evaluation of salt of aspartame‐acesulfame (E 962) as food additive

EFSA Journal, Volume 24, Issue 9, September 2026.
Abstract The present opinion deals with the re‐evaluation of salt of aspartame‐acesulfame (E 962) as a food additive. The Panel considered that upon ingestion, E 962 dissociates into aspartame and acesulfame ions which correspond to those of the authorised sweeteners aspartame (E 951) and acesulfame K (E 950). The Panel therefore assessed the safety of
EFSA Panel on Food Additives and Flavourings (FAF), Laurence Castle, Monica Andreassen, Gabriele Aquilina, Maria Lourdes Bastos, Polly Boon, Biagio Fallico, Rex FitzGerald, Maria Jose Frutos Fernandez, Bettina Grasl‐Kraupp, Ursula Gundert‐Remy, Rainer Gürtler, Eric Houdeau, Marcin Kurek, Henriqueta Louro, Patricia Morales, Sabina Passamonti, Ellen Bruzell, Cristina Fortes, Kevin James Chipman, Riccardo Crebelli, Peter Fürst, Jean‐Charles Leblanc, Evangelia Ntzani, Andrea Terron, Matthew Wright, Stefania Barmaz, Costanza Bonnici, Consuelo Civitella, Elena Mazzoli, Josef Daniel Rasinger, Ana Rincon, Camilla Smeraldi, Alexandra Tard, Federica Lodi   +34 more
wiley   +1 more source

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

, 2016
A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm ...

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Topliss‐Guided Optimization of Acetanilide‐Based Soluble Epoxide Hydrolase Inhibitors: Exploring the Pentafluorosulfanyl Group as a Potency‐Enhancing Motif

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
Can an amide analog retain the high potency of the classic urea motif in soluble epoxide hydrolase inhibitors? Through a single unconventional switch, the introduction of the underexplored pentafluorosulfanyl group into an amide analog of TPPU, the authors restored high inhibitory potency.
Alba López‐Ruiz, Eugènia Pujol, Cristian Ramos, Valeria Rizzo, Christophe Morisseau, Cristina Val, Tiziana Ginex, Javier Vázquez, Sandra Codony, Andreea L. Turcu, Belén Pérez, Elena Sáez, Antonio Pineda‐Lucena, Bruce D. Hammock, F. Javier Luque, M. Isabel Loza, José Brea, Santiago Vázquez   +17 more
wiley   +1 more source

Electronic Structure and Serotonin Receptor Binding Affinity of 7-Substituted Tryptamines QSAR of 7-Substituted Tryptamines [PDF]

, 1986
A QSAR study was carried out seeking a relationship between the receptor binding affinities and the molecularelectronic structures of a group of 7-substituted tryptamines.
Gómez Jeria, Juan, Morales Lagos, Demian, Saavedra Aguilar, Juan Carlos, Cassels Niven, Bruce   +3 more
core  

Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations. [PDF]

J Mol Model
Sousa KKF, Barbosa ABS, Cardoso FJB, Silva JRA, Molfetta FA.   +4 more
europepmc   +1 more source

A 3D-QSAR Study of Catechol-O-

, 2007
AIM Inhibitors of Catechol-O-methyltransferase (COMT) play an important role in the treatment of Parkinson Disease (PD). A new three-dimensional quantitative structure-activity relationship (3D QSAR) analysis was performed to correlate the molecular ...
艾纯芝, 杨凌
core  

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery. [PDF]

Int J Mol Sci
Tomarchio EG, Buccheri R, Rescifina A.
europepmc   +1 more source