Results 31 to 40 of about 21,290 (203)

Grand challenges for cheminformatics [PDF]

Journal of Cheminformatics, 2009
Welcome to the Journal of Cheminformatics. We are proud to be associated with a field that has a history longer than most applied computational disciplines; that has elegantly solved so many basic (and not so basic) problems; that has a reputation for intellectual rigor and good-naturedness; that has hundreds of scholarly articles published; and that ...
openaire   +3 more sources

QUIMIOINFORMÁTICA: UMA INTRODUÇÃO

Química Nova
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 ...
Vinicius M. Alves, Rodolpho C. Braga, Eugene N. Muratov, Carolina Horta Andrade   +3 more
doaj   +1 more source

GO faster ChEBI with Reasonable Biochemistry [PDF]

, 2008
Chemical Entities of Biological Interest (ChEBI) is a database and ontology that represents biochemical knowledge about small molecules. Recent changes to the ontology have created new opportunities for automated reasoning with description logic, that ...
Duncan Hull
core   +2 more sources

Exploring Protein-Protein Interactions as Drug Targets for Anti-cancer Therapy with In Silico Workflows [PDF]

, 2017
We describe a computational protocol to aid the design of small molecule and peptide drugs that target protein-protein interactions, particularly for anti-cancer therapy. To achieve this goal, we explore multiple strategies, including finding binding hot
A Goncearenco, A Goncearenco, A Marchler-Bauer, A Truszkowski, AA Bogan, B Graves, B Ma, BA Shoemaker, BA Shoemaker, BA Shoemaker, BJ Smith, CA Goble, CM Yates, D Petrey, E Cukuroglu, FP Davis, H Perez-Sanchez, HS Haase, J Bhagat, J Cinatl, JA Wells, K Wolstencroft, M Guharoy, M Li, M Li, M Li, M Petukh, M Tyagi, MK Gilson, MP Mazanetz, N Estrada-Ortiz, P Aloy, P Aloy, P Filippakopoulos, R Mosca, RR Thangudu, S Beisken, S Kim, S Shangary, S Teng, T Rolland, W Yang, WS Valdar, Y Wang, Y Zhao   +44 more
core   +1 more source

Conformal prediction-based machine learning in Cheminformatics: Current applications and new challenges

Artificial Intelligence in the Life Sciences
Conformal Prediction (CP) is a distribution-free Machine Learning (ML) framework that has been developed in the last ∼25 years to provide well calibrated prediction subsets/intervals that include the true label with a user pre-defined probability, only ...
Mario Astigarraga, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo   +2 more
doaj   +1 more source

Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

Journal of Cheminformatics, 2019
Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be
Damjan Krstajic
doaj   +1 more source

Rapid prediction of NMR spectral properties with quantified uncertainty [PDF]

, 2018
open access articleAccurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of ...
Jonas, Eric, Kuhn, Stefan
core   +1 more source

Leveraging Artificial Intelligence and Large Language Models for Cancer Immunotherapy

Advanced Science, EarlyView.
Cancer immunotherapy faces challenges in predicting treatment responses and understanding resistance mechanisms. Artificial intelligence (AI) and machine learning (ML) offer powerful solutions for cancer immunotherapy in patient stratification, biomarker discovery, treatment strategy optimization, and foundation model development.
Xinchao Wu, Mengtao Sun, Lusheng Li, Jieqiong Wang, Shibiao Wan   +4 more
wiley   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

School of cheminformatics in Latin America

Journal of Cheminformatics, 2023
We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24–25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speakers from academia,
Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martinez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil   +9 more
doaj   +1 more source