Results 51 to 60 of about 75,103 (257)

Pyridopyrazine derivatives as highly selective histamine H4 receptor antagonist for the treatment of atopic dermatitis: QSAR modeling and molecular docking studies

AIMS Allergy and Immunology
Atopic dermatitis (AD) is a prevalent inflammatory skin condition, primarily characterized by intense pruritus and chronic inflammation. Current therapeutic options targeting the histamine H4 receptor (H4R) have shown limited efficacy in addressing both ...
Mohamed El Yaqoubi, Mouad Lahyaoui, Yousra Seqqat, Taoufiq Saffaj, Bouchaib Ihssane, Nabil Saffaj, Rachid Mamouni, Fouad Ouazzani Chahdi, Fahad M Alshabrmi, Alaa Abdulaziz Alnahari, Saad M. Howladar, Ammar AL-Farga, Youssef Kandri Rodi   +12 more
doaj   +1 more source

Artificial Intelligence for Bone: Theory, Methods, and Applications

Advanced Intelligent Discovery, EarlyView.
Advances in artificial intelligence (AI) offer the potential to improve bone research. The current review explores the contributions of AI to pathological study, biomarker discovery, drug design, and clinical diagnosis and prognosis of bone diseases. We envision that AI‐driven methodologies will enable identifying novel targets for drugs discovery. The
Dongfeng Yuan, Haicang Zhang, Liping Tong, Di Chen   +3 more
wiley   +1 more source

Adapting the Interrelated Two-way Clustering method for Quantitative Structure-Activity Relationship (QSAR) Modeling of a Diverse Set of Chemical Compounds

, 2013
Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process.
Basak, Subhash C., Grunwald, Gregory D., Majumdar, Subhabrata   +2 more
core   +1 more source

Genotoxicity assessment of piperitenone oxide: an in vitro and in silico evaluation [PDF]

, 2017
Piperitenone oxide, a natural flavouring agent also known as rotundifolone, has been studied for the genotoxicity assessment by an integrated in vitro and in silico experimental approach, including the bacterial reverse mutation assay, the micronucleus ...
Abete, Lorena, Barile, Fabio, Bozovic, Mijat, DI GIACOMO, Silvia, DI SOTTO, Antonella, Izzo, Angelo A, Mazzanti, Gabriela, Parisi, Olga A, Ragno, Rino, Vitalone, Annabella   +9 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

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

A bibliometric analysis of the Journal of Molecular Graphics and Modelling [PDF]

, 2007
This paper reviews the articles published in Volumes 2-24 of the Journal of Molecular Graphics and Modelling (formerly the Journal of Molecular Graphics), focusing on the changes that have occurred in the subject over the years, and on the most ...
Behrens, Bonnevie, Borgman, Cronin, de Solla Price, Egghe, Fairthorne, Garfield, Hood, Jacso, Leydesdorff, Nebelong-Bonnevie, Nisonger, Onodera, Pao, Pao, Peter Willett, Pudovkin, Redman, Thelwall, Wilson, Young   +21 more
core   +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   +2 more sources

Polymerase Chain Reaction. Perturbation Theory and Machine Learning Artificial Intelligence‐Experimental Microbiome Analysis: Applications to Ancient DNA and Tree Soil Metagenomics Cases of Study

Advanced Intelligent Systems, EarlyView.
The polymerase chain reaction (PCR).Perturbation Theory and Machine Learning framework integrates perturbation theory and machine learning to classify genetic sequences, distinguishing ancient DNA from modern controls and predicting tree health from soil metagenomic data.
Jose L. Rodriguez, Estefania Ascencio, Jose M. Ageitos, Lucia Feijoo, Shan He, Amirreza Daghighi, Gerardo M. Casanola‐Martin, Cristian R. Munteanu, Santiago Rodriguez Yañez, Alejandro Pazos, Harbil Bediaga, Brenda Durand Ordiales, Raquel Esteban, Ana‐Maria Heres, Jorge Curiel Yuste, Lur Epelde, Bakhtiyor Rasulev, Tomas Gonzalez, Sonia Arrasate, Humberto González‐Diaz   +19 more
wiley   +1 more source

Higher Efficiency In Prediction Of TIBO Activity By Evolutionary Neural Network [PDF]

, 2011
The treatment of acquired immunodeficiency syndrome (AIDS) is a challenging medical problem. TIBO is a nonnucleoside reverse transcriptase inhibitor, which binds non-competitively to the hydrophobic pocket on the p66 subunit of RT enzyme.
Abhik Seal
core   +1 more source