Results 121 to 130 of about 31,763 (232)
ChemMedChem, Volume 21, Issue 13, 14 July 2026.Water influences ligand binding to a protein. Replacing, picking up, or modulating water dynamics restructures the water arrangement and affects the enthalpic and entropic signatures of binding. Whether the two properties add up or cancel each other out determines the expected ligand affinity enhancement.
Gerhard Klebe
wiley +1 more source
Journal of Applied Polymer Science, Volume 143, Issue 25, July 5, 2026.This study develops an interpretable machine‐learning framework to predict multiple properties of polymer composites based on composition and processing variables. By combining ensemble models with composition‐based feature generation and SHAP‐based interpretation, the approach reveals composition‐property relationships and supports efficient multi ...
Dong Ryeol Shin, Sung Kwang Lee
wiley +1 more source
Machine learning methods in chemoinformatics [PDF]
, 2014 Machine learning algorithms are generally developed in computer science or adjacent disciplines and find their way into chemical modeling by a process of diffusion.
John B. O. Mitchell, Mitchell, J.B.O.
core +1 more source
Modelling the effect of mixture components on permeation through skin [PDF]
, 2010 A vehicle influences the concentration of penetrant within the membrane, affecting its diffusivity in the skin and rate of transport. Despite the huge amount of effort made for the understanding and modelling of the skin absorption of chemicals, a ...
E.G. Samaras +11 more
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Jurnal Kimia Sains dan AplikasiBreast cancer is one of the most problematic diseases in the world. Currently, there are no potential vaccines for the treatment of this disease. Therefore, finding effective compounds, such as curcumin analogs, is crucial to inhibit breast cancer. Forty-
Neni Frimayanti, Adel Zamri, Yum Eryanti
doaj +1 more source
Mathematical models for predicting the toxicity of micropollutant mixtures in water
Arhiv za Higijenu Rada i ToksikologijuWater pollution caused by micropollutants has been a global issue for decades, prompting the scientific community and industry professionals to develop new and effective wastewater treatment methods.
Zjačić Josipa Papac +2 more
doaj +1 more source
Data mining methods for the prediction of intestinal absorption using QSAR [PDF]
, 2014 Oral administration is the most common route for administration of drugs. With the growing cost of drug discovery, the development of Quantitative Structure-Activity Relationships (QSAR) as computational methods to predict oral absorption is highly ...
Newby, Danielle Anne
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A 3D-QSAR Study of Catechol-O- [PDF]
, 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
Screening benzimidazole derivatives for atypical antipsychotic activity
Фармация и фармакология (Пятигорск)The development of innovative antipsychotic drugs is one of the key tasks of modern pharmacology. Due to their unique chemical properties, benzimidazole derivatives demonstrate diverse neuropsychotropic effects, highlighting their high potential as ...
K. Yu. Kalitin +2 more
doaj +1 more source
Planejamento racional de imidas cíclicas e sulfonamidas com atividade antinociceptiva [PDF]
, 2004 Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Programa de Pós-Graduação em Química.As imidas e sulfonamidas são compostos que apresentam promissores resultados nos testes biológicos de atividade ...
Walter, Elena Maria
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