Results 51 to 60 of about 21,290 (203)
Foods, 2023 Our group previously demonstrated that Caesalpinia mimosoides Lamk exhibits many profound biological properties, including anticancer, antibacterial, and antioxidant activities. However, its antiviral activity has not yet been investigated.
Anuwatchakij Klamrak +16 more
doaj +1 more source
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches [PDF]
, 2011 With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action.
Abhik Seal +4 more
core +2 more sources
AutoVap: An Interactive Machine Learning Tool for Predicting the Standard Enthalpy of Vaporization
Chemie Ingenieur Technik, EarlyView.AutoVap (https://autovap.jfcaetano.com) is a web app that predicts ΔvapHm° from SMILES using an RDKit‐based ML model, giving accurate, interpretable results with uncertainty across diverse molecules. ABSTRACT This communication introduces AutoVap (https://autovap.jfcaetano.com), an interactive web application for predicting the standard molar enthalpy ...
José Ferraz‐Caetano
wiley +1 more source
Designing algorithms to aid discovery by chemical robots [PDF]
, 2018 Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades ...
Cronin, Leroy +2 more
core +1 more source
Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges
Epilepsia Open, EarlyView.Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus +7 more
wiley +1 more source
A Brief Review of Machine Learning-Based Bioactive Compound Research
Applied Sciences, 2022 Bioactive compounds are often used as initial substances for many therapeutic agents. In recent years, both theoretical and practical innovations in hardware-assisted and fast-evolving machine learning (ML) have made it possible to identify desired ...
Jihye Park +4 more
doaj +1 more source
The thermodynamic landscape of carbon redox biochemistry [PDF]
, 2018 Redox biochemistry plays a key role in the transduction of chemical energy in all living systems. Observed redox reactions in metabolic networks represent only a minuscule fraction of the space of all possible redox reactions.
Aspuru-Guzik, Alán +7 more
core +1 more source
Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers
Macromolecular Rapid Communications, EarlyView.The performance of light‐emitting polymers emerges from coupled effects of chemical diversity, morphology, and exciton dynamics across multiple length scales. This Perspective reviews recent design strategies and experimental challenges, and discusses how machine learning can unify descriptors, data, and modeling approaches to efficiently navigate ...
Tian Tian, Yinyin Bao
wiley +1 more source
The Blue Obelisk Community [PDF]
, 2011 Poster presented at the VSMF symposium held at the Unilever Centre on 2011-01-17The Internet has brought together a group of chemists who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have ...
Murray-Rust, Peter, O'Boyle, Noel M
core
Computational Design of Azole Derivatives as Multifunctional Agents for Alzheimer's Disease
Applied Organometallic Chemistry, Volume 40, Issue 5, May 2026.A series of 19 azole derivatives were evaluated using bioinformatic tools and density functional theory in the context of multifunctional agents for Alzheimer's disease and were classified as potential antioxidant, distributor, and suppressor agents. ABSTRACT Alzheimer's disease (AD) is the most common form of dementia, characterized by multifactorial ...
Nicolás Puentes‐Díaz +5 more
wiley +1 more source