Results 31 to 40 of about 75,103 (257)

Theoretical chemistry study on metabolism influencing factors of two kinds of non-hormonal pregnancy-terminating drugs(两类非甾类终止妊娠药物代谢影响因素理论化学研究)

Zhejiang Daxue xuebao. Lixue ban, 2004
釆用半经验AMI量子化学方法计算了两类非甾类终止妊娠化合物的物理化学参数，并用多元线性回归分析法对所研究化合物的代谢强度进行QSAR研究，得到了较好的结果.两个模型互相验证，结果一致，有较高的预测能力.根据所建立的模型，化合物较高的生成热以及主要代谢位置上的前沿电子密度均为代谢的不利因素，这可能与化合物体内代谢历程有关.
HUGui-xiang(胡桂香), YUQing-sen(俞庆森), WANGYan-hua(王艳花), ZHANGBing(张兵), SHANGZhi-cai(商志才), WUTian-xing(吴天星)   +5 more
doaj   +1 more source

Substitued (E)-β-(benzoyl)acrylic acids suppressed survival of neoplastic human hela cells [PDF]

Journal of the Serbian Chemical Society, 1999
The bacteriostatic activity of some of alkyl substituted (E)-β-(benzoyl)acrylic acids was shown earlier. The aim of this study was to investigate the antiproliferative action of 19 alkyl-, or halogeno-, or methoxy-, or acetamido-substituted (E ...
Juranić Z., Stevović Lj., Drakulić B., Stanojković T., Radulović S., Juranić I.   +5 more
doaj   +1 more source

Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling

Environment International
Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in ...
Michalina Mudlaff, Anita Sosnowska, Leonid Gorb, Natalia Bulawska, Karolina Jagiello, Tomasz Puzyn   +5 more
doaj   +1 more source

The Journal of Computer-Aided Molecular Design: a bibliometric note [PDF]

, 2011
Summarizes the articles in, and the citations to, volumes 2-24 of the Journal of Computer-Aided Molecular Design. The citations to the journal come from almost 2000 different sources that span a very wide range of academic subjects, with the most heavily
Willett, P.
core   +2 more sources

Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach [PDF]

Journal of the Serbian Chemical Society, 2005
The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
Pankratov Alexei N., Khmelev Sergei S.
doaj   +1 more source

Global Antifungal Profile Optimization of Chlorophenyl Derivatives against Botrytis cinerea and Colletotrichum gloeosporioides [PDF]

, 2009
Twenty-two aromatic derivatives bearing a chlorine atom and a different chain in the para or meta position were prepared and evaluated for their in vitro antifungal activity against the phytopathogenic fungi Botrytis cinerea and Colletotrichum ...
Aleu J., Aleu J., Aleu J., Barbosa D., Barbosa de Oliveira D., Burkert U., Bustillo A. J., Bustillo A. J., Bustillo A. J., Clark T., Coleman T. F., Coleman T. F., Coley-Smith J. R., Colmenares A. J., Cruciani G., Cruz-Monteagudo M., Cruz-Monteagudo M., De Boor C., Duke S. O., Echeverri F., Efron B., Eriksson L., Gerald C. F., Gramatica P., Hasegawa K., Hou T. J., Leardi R., Patil I. S., Reino J. L., Saiz-Urra L., Van Waterbeemd H., Yasri A.   +31 more
core   +2 more sources

QSAR study by 1,2,4-triazoles using several physicochemical descriptors

Macedonian Journal of Chemistry and Chemical Engineering, 2009
A QSAR study on the inhibition of Bacillus subtilis and Salmonella enteritidis by 1,2,4-triazoles using several physicochemical descriptors was performed. The 1,2,4-triazoles consist of 18 derivatives with N1-aryl- or N1- heteroaryl substituted rings and
Vesna Dimova, Nada Perišić-Janjić
doaj   +1 more source

Industry-scale application and evaluation of deep learning for drug target prediction [PDF]

, 2019
Artificial intelligence (AI) is undergoing a revolution thanks to the breakthroughs of machine learning algorithms in computer vision, speech recognition, natural language processing and generative modelling.
Ashby, Thomas J., Böhm, Stanislav, Ceulemans, Hugo, Chen, Hongming, Chupakhin, Vladimir, Cima, Vojtěch, Engkvist, Ola, Golib-Dzib, Jose-Felipe, Greene, Nigel, Hochreiter, Sepp, Jeliazkova, Nina, Klambauer, Günter, Martinovič, Jan, Mayr, Andreas, Sturm, Noe, Van, Thanh Le, Vander Aa, Tom, Vandriessche, Yves, Wegner, Joerg   +18 more
core   +2 more sources

Redefining Therapies for Drug‐Resistant Tuberculosis: Synergistic Effects of Antimicrobial Peptides, Nanotechnology, and Computational Design

Advanced Healthcare Materials, EarlyView.
Antimicrobial peptide (AMP)‐loaded nanocarriers provide a multifunctional strategy to combat drug‐resistant Mycobacterium tuberculosis. By enhancing intracellular delivery, bypassing efflux pumps, and disrupting bacterial membranes, this platform restores phagolysosome fusion and macrophage function.
Christian S. Carnero Canales, Jessica Ingrid Marquez Cazorla, Renzo Marianito Marquez Cazorla, Aline Martins dos Santos, Jonatas Lobato Duarte, Letícia Oliveira Catarin Nunes, Túlio Custódio Reis, Lara Cerazi Salvador, Norival Alves Santos‐Filho, Rafael Miguel Sábio, Hélder A. Santos, Fernando Rogério Pavan   +11 more
wiley   +1 more source

Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re‐Usability: A Position Paper From the Nanosafety Community

Advanced Sustainable Systems, EarlyView.
Nanosafety data provide a guiding example for establishing best practices in data management, aligning with FAIR principles and quality criteria. This review explores existing quality assessment approaches for reliability, relevance, and completeness, emphasizing the need for harmonization and adaptation to nanomaterials and advanced materials. The aim
Verónica I. Dumit, Irini Furxhi, Penny Nymark, Antreas Afantitis, Ammar Ammar, Monica J. B. Amorim, Dalila Antunes, Svetlana Avramova, Chiara L. Battistelli, Gianpietro Basei, Cecilia Bossa, Emil Cimpan, Mihaela Roxana Cimpan, Dmitri Ciornii, Anna Costa, Camilla Delpivo, Maria Dusinska, Ana Sofia Fonseca, Steffi Friedrichs, Vasile‐Dan Hodoroaba, Danail Hristozov, Panagiotis Isigonis, Nina Jeliazkova, Nikolay Kochev, Eva Kranjc, Dieter Maier, Georgia Melagraki, Anastasios G. Papadiamantis, Tomasz Puzyn, Hubert Rauscher, Katie Reilly, Araceli Sánchez Jiménez, Janeck J. Scott‐Fordsmand, Neeraj Shandilya, Hyun Kil Shin, Gergana Tancheva, Jeaphianne P. M. van Rijn, Egon L. Willighagen, Ewelina Wyrzykowska, Martine I. Bakker, Damjana Drobne, Thomas E. Exner, Martin Himly, Iseult Lynch   +43 more
wiley   +1 more source