Results 101 to 110 of about 36,144 (247)

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, J.E. Riviere, Ghafourian, Taravat, Samaras, Eleftherios G., J E Riviere (16236797), E G Samaras (16236791), Riviere, Jim E., J.D. Brooks, Taravat Ghafourian (4466557), J D Brooks (16236794), Brooks, James D., T. Ghafourian   +11 more
core   +1 more source

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source

Rethinking 3D-QSAR [PDF]

Journal of Computer-Aided Molecular Design, 2010
The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
openaire   +3 more sources

The Collective Action of Firms on Regulatory Science: Mechanistic Toxicology as a Market‐Making Epistemic Strategy in the R&D Agrochemical Industry

Journal of Agrarian Change, EarlyView.
ABSTRACT The influence of agrochemical firms on testing and risk assessment standards constitutes a central yet understudied dimension of the political economy of agrochemicals and the formation of a corporate‐dominated global pesticide regime. How leading R&D firms—formally positioned as competitors—have converged in the production and dissemination ...
David Demortain
wiley   +1 more source

QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni. [PDF]

, 2016
Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite.
Silva-Junior, Floriano P, Chaves, Willian T., Silva.Junior, Floriano P., Valente, Walter C. G., Braga, Rodolpho C., Braga, Rodolpho C, Senger, Mario R., Dantas, Rafael F, Cleber C. Melo-Filho (2831549), Walter C. G. Valente, Cleber C. Melo-Filho, Muratov, Eugene N., Rafael F. Dantas (2831552), Neves, Bruno J., Muratov, Eugene N, Bruno J. Neves, Chaves, Willian T, Willian T. Chaves, Kamentsky, Lee, Ross A. Paveley (146889), Floriano P. Silva-Junior (2831558), Carolina H. Andrade (682300), Andrade, Carolina H., Rafael F. Dantas, Melo Filho, Cleber C., Neves, Bruno J, Bruno J. Neves (682296), Carpenter, Anne E, Mario R. Senger, Rodolpho C. Braga (682297), Nicholas Furnham, Eugene N. Muratov (1416049), Rezende-Neto, Joao M., Furnham, Nicholas, Nicholas Furnham (44207), Dantas, Rafael F., Willian T. Chaves (2831555), Rodolpho C. Braga, Floriano P. Silva-Junior, Carpenter, Anne E., Silva-Junior, Floriano P., Paveley, Ross A., Ross A. Paveley, Melo-Filho, Cleber C., Anne E. Carpenter (174735), Anne E. Carpenter, João M. Rezende-Neto (2831567), Rezende.Neto, João M., Mario R. Senger (2831546), Paveley, Ross A, Andrade, Carolina H, Lee Kamentsky, Melo-Filho, Cleber C, Valente, Walter CG, Senger, Mario R, João M. Rezende-Neto, Carolina H. Andrade, Rezende-Neto, João M, Lee Kamentsky (2831564), Eugene N. Muratov, Walter C. G. Valente (2831561)   +60 more
core   +1 more source

Approaches to predict ligands affinity towards translocator protein TSPO 18 kDa in order to create molecules possessing neuropsychotropic activity

Фармакокинетика и Фармакодинамика, 2019
Predict of anxiolytic activity and affinity for the translocator protein (TSPO), compounds in the 1-arylpyrrolo[1,2-a]pyrazine-3-carboxamide series by QSAR (Quantitative structure-activity relationship) and molecular docking was carried out.
N. M. Baraboshkin, A. S. Pantileev, G. V. Mokrov   +2 more
doaj   +1 more source

Artificial intelligence in enzyme catalysis: Emerging trends and applications in biocatalyst engineering

The Canadian Journal of Chemical Engineering, Volume 104, Issue 10, Page 5328-5349, October 2026.
Schematic representation of artificial intelligence approaches in enzyme catalysis, integrating bibliometric analysis, emerging research trends, and machine learning tools for enzyme design, prediction, and industrial biocatalytic applications. Abstract This study systematically explores the applications of artificial intelligence (AI) in enzyme ...
Misael Bessa Sales, Francisco Izaias da Silva Aires, Paulo Gonçalves de Sousa Junior, Calebe Da Rocha Silva, Emanuel Lino Rodrigues, Maria Cristiane Martins de Souza, José C. S. dos Santos   +6 more
wiley   +1 more source

QSAR Analysis of Natural Lupeol Analogs as Antimalarial agents [PDF]

BIO Web of Conferences
Malaria is an infectious disease that affects millions of people caused by Plasmodium parasite. The growing Plasmodium resistance underscores existing antimalarial drugs and necessities novel antimalarial drugs with high efficiency. Lupeol is a naturally
Rajathei David Mary
doaj   +1 more source

Computational strategies to address therapeutic resistance in estrogen receptor‐positive breast cancer: A narrative review of molecular docking, molecular dynamics simulations, and emerging therapeutic targets

Clinical and Translational Discovery, Volume 6, Issue 5, October 2026.
Computational drug discovery integrates molecular docking, molecular dynamics simulations, and translational clinical targeting to identify next‐generation therapeutics that overcome endocrine resistance in ER‐positive breast cancer. Combined with multi‐omics, artificial intelligence, and biomarker‐guided precision oncology, these approaches accelerate
Emmanuel Ifeanyi Obeagu, Yaregal Asres
wiley   +1 more source

Crossroads of QSARs [PDF]

Environmental Toxicology and Chemistry, 1992
Alan W. Elzerman, Donald Mackay
openaire   +1 more source