Search Results - "Gramatica P"

A bibliometric analysis of the Cheminformatics/QSAR literature (2000-2023) for predictive modeling in data science using the SCOPUS database.

Authors: Banerjee A Roy K Gramatica P

Source: Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 3703-3715. Date of Electronic Publication: 2024 Dec 05.

Publication Type: Journal Article; Review

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

Evaluating the Impact of Data Normalization on Probability Distributions.

Authors: Mand, Mannat Singh, Birmohan Kukreja, Vijay Kumar

Source: Applied Sciences (2076-3417); Jun2026, Vol. 16 Issue 11, p5603, 38p

Application of Biomimetic IAM Chromatography and QSAR Modeling for Predicting Selected Properties of Potential Drugs and Plant Protection Products.

Authors: Janicka, Małgorzata Sztanke, Małgorzata Pachuta-Stec, Anna et al.

Source: Applied Sciences (2076-3417); Jun2026, Vol. 16 Issue 11, p5295, 28p

Therapeutic Potential of Quercetin in the Treatment of Alzheimer's Disease: In Silico, In Vitro and In Vivo Approach.

Authors: Souza, Franciane N. Oliveira, Nayana K. S. de Lima, Henrique B. et al.

Source: Applied Sciences (2076-3417); Oct2025, Vol. 15 Issue 19, p10340, 28p

Predicting drug solubility in supercritical carbon dioxide green solvent using machine learning models based on thermodynamic properties.

Authors: Sheikhshoaei, Amir Hossein Sodeifian, Gholamhossein

Source: Scientific Reports. 11/17/2025, Vol. 15 Issue 1, p1-18. 18p.

Superior Performance of Extreme Gradient Boosting Model Combined with Affinity Propagation Clustering for Reliable Prediction of Permissible Exposure Limits of Hydrocarbons and Their Oxygen-Containing Derivatives.

Authors: Shi, Jingjie Zhang, Zixiang Wei, Yongde et al.

Source: Applied Sciences (2076-3417); Nov2025, Vol. 15 Issue 21, p11642, 18p

Integrated testing strategies for cost‐sensitive time‐efficient hazard classification of new chemicals: The case of skin sensitization.

Authors: Raseta, Marko Pitchford, Jon Cussens, James et al.

Source: Risk Analysis: An International Journal. Dec2025, Vol. 45 Issue 12, p4262-4271.

Machine Learning-Driven QSRR Modeling of Albumin Binding in Fluoroquinolones: An SVR Approach Supported by HSA Chromatography.

Authors: Singh, Yash Raj Nisterenko, Wiktor Fedorowicz, Joanna et al.

Source: International Journal of Molecular Sciences. Apr2026, Vol. 27 Issue 8, p3700. 13p.

Dual-Site Acetylcholinesterase Inhibition and Multiscale Stability of Fused Quinoline Sulfonamides: A Chemoinformatic GA-MLR and Molecular Dynamics Study.

Authors: Nilewar, Shrikant S. Chavan, Apurva D. Pradhan, Ankita R. et al.

Source: International Journal of Molecular Sciences. Apr2026, Vol. 27 Issue 7, p3286. 22p.

An Integrated QSAR-MD-DCCM Pipeline: A Predictive Computational Platform for the Rational Design and Dynamic Functional Validation of Dual-Target Directed Ligands.

Authors: Nilewar, Shrikant S. Chobe, Santosh Dudhe, Prashik et al.

Source: Pharmaceuticals (14248247). Feb2026, Vol. 19 Issue 2, p249. 22p.

Rational design of low-risk and high-efficiency β-triketone herbicide alternatives via integrative computational toxicology and NGBoost modeling.

Authors: Chi Y Zu G Ma H et al.

Source: Molecular diversity [Mol Divers] 2026 Jun 15. Date of Electronic Publication: 2026 Jun 15.

Publication Type: Journal Article

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

Combining QSAR and Molecular Docking for the Methodological Design of Novel Radiotracers Targeting Parkinson's Disease.

Authors: Castillo-Garit, Juan A. Soria-Merino, Mar Mena-Ulecia, Karel et al.

Source: Applied Sciences (2076-3417); Aug2025, Vol. 15 Issue 15, p8134, 25p

A narrative review on the environmental impact of medicines: from water analysis and in vivo studies to prescribing appropriateness, based on European and Italian legal frameworks.

Authors: Cristini, Irene Poluzzi, Elisabetta Soardo, Federica et al.

Source: Frontiers in Drug Safety & Regulation. 2026, p1-13. 13p.

CONTRAST prioritisation tool: filtering and ranking contaminants of emerging concern in the marine environment using hazard-based approaches.

Authors: Yulikayani, Putu Yolanda De Witte, Bavo Ali, Aasim et al.

Source: Environmental Sciences Europe. 11/18/2025, Vol. 37 Issue 1, p1-22. 22p.

A universal spatial group contribution method by 3D‐structures for predicting the thermodynamic properties.

Authors: Xue, Jingxuan Feng, Xiaojie Jia, Qingzhu et al.

Source: AIChE Journal; Jul2025, Vol. 71 Issue 7, p1-14, 14p

In Silico Models for Predicting Adsorption of Organic Pollutants on Atmospheric Nanoplastics by Combining Grand Canonical Monte Carlo/Density Functional Theory and Quantitative Structure Activity Relationship Approach.

Authors: Wang, Ya Yi, Honghong Li, Chao et al.

Source: Nanomaterials (2079-4991). Feb2026, Vol. 16 Issue 3, p178. 18p.

Subjects: Monte Carlo method, Density functional theory, Physisorption, Environmental risk assessment, QSAR models, Organic water pollutants, Plastic scrap, Computer simulation

Soil degradation toxicity potential (DT50) of VPs followed by biodegradability and leaching: Exploration of possible aquatic and terrestrial component toxicity through QSAR, q-RASAR, and comprehensive screening.

Authors: Chandra Y Murmu A Matore BW et al.

Source: Environmental science and pollution research international [Environ Sci Pollut Res Int] 2026 Apr; Vol. 33 (14), pp. 6554-6574. Date of Electronic Publication: 2026 Apr 04.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: Germany NLM ID: 9441769 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1614-7499 (Electronic) Linking ISSN: 09441344 NLM ISO Abbreviation: Environ Sci Pollut Res Int Subsets: MEDLINE

Machine learning analysis of a large set of homopolymers to predict glass transition temperatures.

Authors: Casanola-Martin, Gerardo M. Karuth, Anas Pham-The, Hai et al.

Source: Communications Chemistry. 10/2/2024, Vol. 7 Issue 1, p1-9. 9p.

Toward smart correlations for predicting CO2 loading capacity of diethanolamine (DEA) aqueous solutions.

Authors: Hadavimoghaddam, Fahimeh Rozhenko, Alexei Atashrouz, Saeid et al.

Source: Journal of Petroleum Exploration & Production Technology. Feb2026, Vol. 16 Issue 2, p1-16. 16p.

Machine-Learning-Driven Molecular Design and Structure–Property–Performance Relationships in Pharmaceutical Chemistry.

Authors: Kabdraisova, Aisulu Zh. Umbetova, Almagul K. Kairalapova, Gulfairuz Zh. et al.

Source: Molecules. Jun2026, Vol. 31 Issue 12, p2162. 44p.