Results 41 to 50 of about 15,312 (166)

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, O. Yu. Mukha, V. B. Voynov   +2 more
doaj   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +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

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

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

Artificial Intelligence-enabled cheminformatics approaches in Ayurveda-based drug discovery

International Journal of Ayurveda Research
Ayurveda contains a vast and diverse collection of botanicals, minerals, and classical formulations. Each Ayurvedic medicine often includes multiple components that act together on different biological pathways. This holistic approach naturally fits with
Aviral Apurva, Abhimanyu Kumar
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

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

QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors

Journal of the Turkish Chemical Society, Section A: Chemistry, 2022
Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS, Zubainun MOHAMED ZABİDİ   +1 more
doaj   +1 more source

Binding Constants of Substituted Benzoic Acids with Bovine Serum Albumin

Pharmaceuticals, 2020
Experimental data on the affinity of various substances to albumin are essential for the development of empirical models to predict plasma binding of drug candidates. Binding of 24 substituted benzoic acid anions to bovine serum albumin was studied using
Diliara Khaibrakhmanova, Alena Nikiforova, Igor Sedov   +2 more
doaj   +1 more source