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

被引：0

作者：

Damjan Krstajic

机构：

[1] Research Centre for Cheminformatics,

来源：

Journal of Cheminformatics | / 11卷

关键词：

D O I：

暂无

中图分类号：

学科分类号：

摘要：

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 very important. Unfortunately, we have found several issues in the authors’ approach as well as in the presentation of their findings.

引用

共 50 条

[21] QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery
Neves, Bruno J.
Braga, Rodolpho C.
Melo-Filho, Cleber C.
Moreira-Filho, Jose Teofilo
Muratov, Eugene N.
Andrade, Carolina Horta
FRONTIERS IN PHARMACOLOGY, 2018, 9
[22] Artificial intelligence in antidiabetic drug discovery: The advances in QSAR and the prediction of α-glucosidase inhibitors
Odugbemi, Adeshina I.
Nyirenda, Clement
Christoffels, Alan
Egieyeh, Samuel A.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 2024, 23 : 2964 - 2977
[23] Drugs Polypharmacology by In Silico Methods: New Opportunities in Drug Discovery
Lauria, Antonino
Bonsignore, Riccardo
Bartolotta, Roberta
Perricone, Ugo
Martorana, Annamaria
Gentile, Carla
CURRENT PHARMACEUTICAL DESIGN, 2016, 22 (21) : 3073 - 3081
[24] Machine Learning Empowering Drug Discovery: Applications, Opportunities and Challenges
Qi, Xin
Zhao, Yuanchun
Qi, Zhuang
Hou, Siyu
Chen, Jiajia
MOLECULES, 2024, 29 (04):
[25] MOLECULAR SHAPE COMPARISON METHODS FOR DRUG DISCOVERY
MASEK, BB
MERCHANT, A
MATTHEW, JB
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 106 - COMP
[26] Current application of conformal prediction in drug discoveryTwo useful applications
Ernst Ahlberg
Oscar Hammar
Claus Bendtsen
Lars Carlsson
Annals of Mathematics and Artificial Intelligence, 2017, 81 : 145 - 154
[27] Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment
Jenkins, Jeremy L.
MOLECULAR INFORMATICS, 2012, 31 (6-7) : 508 - 514
[28] Large-scale essential gene identification in Candida albicans and applications to antifungal drug discovery
Roemer, T
Jiang, B
Davison, J
Ketela, T
Veillette, K
Breton, A
Tandia, F
Linteau, A
Sillaots, S
Marta, C
Martel, N
Veronneau, S
Lemieux, S
Kauffman, S
Becker, J
Storms, R
Boone, C
Bussey, H
MOLECULAR MICROBIOLOGY, 2003, 50 (01) : 167 - 181
[29] Challenges, Opportunities, and Methods for Large-Scale Evaluations
Derzon, James H.
EVALUATION & THE HEALTH PROFESSIONS, 2018, 41 (02) : 321 - 345
[30] Computational screening: large-scale drug discovery
Mason, JS
TRENDS IN BIOTECHNOLOGY, 1999, : 34 - 36

← 1 2 3 4 5 →