Results 61 to 70 of about 12,214 (208)

Unveiling the Potent Antiviral and Antioxidant Activities of an Aqueous Extract from Caesalpinia mimosoides Lamk: Cheminformatics and Molecular Docking Approaches

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, Jaran Nabnueangsap, Jaraspim Narkpuk, Yutthakan Saengkun, Piyapon Janpan, Napapuch Nopkuesuk, Arunrat Chaveerach, Samaporn Teeravechyan, Shaikh Shahinur Rahman, Theerawat Dobutr, Poramet Sitthiwong, Pornsuda Maraming, Natsajee Nualkaew, Nisachon Jangpromma, Rina Patramanon, Sakda Daduang, Jureerut Daduang   +16 more
doaj   +1 more source

SBE13, a newly identified inhibitor of inactive polo-like kinase 1

, 2010
Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 Protein kinases are important targets for drug development.
Ewgenij Proschak, Keppner Sarah, Keppner, Sarah, Proschak, Ewgenij, Spänkuch B, Sarah Keppner, Spänkuch-Schmitt, Birgit, Schneider, Gisbert (Prof. Dr.), Gisbert Schneider, B Spänkuch, Proschak Ewgenij, Schneider Gisbert   +11 more
core   +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, Bo Ram Beck, Hoo Hyun Kim, Sangbum Lee, Keunsoo Kang   +4 more
doaj   +1 more source

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

Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust

, 2020
Environmental Cheminformatics: Case Study of Thirdhand Smoke in House Dust Keynote: https://rfmf-mpf-2020.sciencesconf.org/ Emma L. SCHYMANSKI1; Sonia TORRES2; Noelia RAMIREZ2 1 Luxembourg Centre for Systems Biomedicine (LCSB), University of ...
SCHYMANSKI, Emma, Torres, Sonia, Schymanski, Emma L (8335266), Ramirez, Noelia, Torres, Sonia (6669602), Ramirez, Noeia, Ramirez, Noeia (8335269), Schymanski, Emma L   +7 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, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source

Application of Transformers in Cheminformatics

Journal of Chemical Information and Modeling
By accelerating time-consuming processes with high efficiency, computing has become an essential part of many modern chemical pipelines. Machine learning is a class of computing methods that can discover patterns within chemical data and utilize this knowledge for a wide variety of downstream tasks, such as property prediction or substance generation ...
Kha-Dinh Luong, Ambuj K. Singh
openaire   +2 more sources

Polymer informatics: Integrating data‐driven strategies, advanced machine learning, and automated synthesis for next‐generation polymer design

InfoScience, EarlyView.
Designing new polymers for applications such as sustainable plastics, biomaterials, and 3D printing has traditionally been slow and expensive, relying heavily on trial‐and‐error experiments. This review shows how polymer informatics—the integration of large polymer databases, machine‐learning models, and automated robotic synthesis—enables fast ...
Md. Saiful Islam, Tamanna Hoque, Junied Islam Shuvo, Sheta Roy Tori, Sadit Bihongo Malitha, Md. Zahangir Alam, A. M. Sarwaruddin Chowdhury   +6 more
wiley   +1 more source

CHEMINFORMATICS: AN INTRODUCTION

, 2018
Cheminformatics is an interdisciplinary field between chemistry and informatics, which has evolved considerably since its inception in the 1960s. Initially, the cheminformatics community dealt primarily with practical and technical aspects of chemical ...
Carolina Horta Andrade (2820991), Rodolpho C. Braga (682297), Vinicius M. Alves (4017962), Eugene N. Muratov (1416049)   +3 more
core   +1 more source

AI‐Driven Synthesis in Medicinal Chemistry: Integrating Large Language Models, Robotic Automation, and Sustainability Metrics to Accelerate Drug Discovery

Medicinal Research Reviews, EarlyView.
ABSTRACT Artificial intelligence (AI) is transforming synthetic chemistry from task‐specific predictors into integrated platforms that unify retrosynthesis, reaction optimization, and closed‐loop robotic automation. This review highlights how AI‐assisted planning and robotic execution shorten cycle times, reduce step counts, and improve route ...
Amit Gangwal, Antonio Lavecchia
wiley   +1 more source