1.
Bajusz, Dávid ; Keserű, György Miklós ✉
Maximizing the integration of virtual and experimental screening in hit discovery
EXPERT OPINION ON DRUG DISCOVERY 17 : 6 pp. 629-640. , 12 p. (2022)
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Centrally managed Publication:32869275 Validated Core Citing Journal Article (Survey paper ) Scientific
Citing papers: 9 | Independent citation: 5 | Self citation: 4 | Unknown citation: 0 | Number of citations in WoS: 9 | Number of citations in Scopus: 5 | WoS/Scopus assigned: 9 | Number of citations with DOI: 9
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2.
Bosch, Daniel ; Wang, Jun ; Blancafort, Lluís
Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers
CHEMICAL SCIENCE 13 : 31 pp. 8942-8946. , 5 p. (2022)
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Publication:33147400 Published Citing Journal Article (Article ) Scientific
Article (Journal Article) | Scientific[33147400] [Approved]
3.
Jeong, Jaeseong ; Choi, Jinhee
Artificial Intelligence-Based Toxicity Prediction of Environmental Chemicals: Future Directions for Chemical Management Applications
ENVIRONMENTAL SCIENCE & TECHNOLOGY 56 : 12 pp. 7532-7543. , 12 p. (2022)
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Publication:33147402 Validated Citing Journal Article (Article ) Scientific
Article (Journal Article) | Scientific[33147402] [Validated]
4.
Mihalovits, Levente M. ; Ferenczy, Gyorgy G. ✉ ; Keseru, Gyorgy M. ✉
The role of quantum chemistry in covalent inhibitor design
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 122 : 8 Paper: e26768 , 17 p. (2022)
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Centrally managed Publication:32298744 Validated Core Citing Journal Article (Survey paper ) Scientific
Citing papers: 36 | Independent citation: 31 | Self citation: 5 | Unknown citation: 0 | Number of citations in WoS: 35 | Number of citations in Scopus: 18 | WoS/Scopus assigned: 35 | Number of citations with DOI: 36
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5.
Orosz, Álmos ; Héberger, Károly ✉ ; Rácz, Anita
Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
FRONTIERS IN CHEMISTRY 10 Paper: 852893 , 15 p. (2022)
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Publication:32867980 Published Core Citing Journal Article (Article ) Scientific
Citing papers: 36 | Independent citation: 35 | Self citation: 1 | Unknown citation: 0 | Number of citations in WoS: 35 | Number of citations in Scopus: 18 | WoS/Scopus assigned: 35 | Number of citations with DOI: 36
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All citations+mentions: 36, External citations: 35, Self citations: 1, Unhandled citations: 0
6.
Rácz, Anita ; Dunn, Timothy B. ; Bajusz, Dávid ; Kim, Taewon D. ; Miranda-Quintana, Ramón Alain ; Héberger, Károly ✉
Extended continuous similarity indices: theory and application for QSAR descriptor selection
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 36 : 3 pp. 157-173. , 17 p. (2022)
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Publication:32741735 Validated Core Citing Journal Article (Article ) Scientific
Citing papers: 13 | Independent citation: 5 | Self citation: 8 | Unknown citation: 0 | Number of citations in WoS: 13 | Number of citations in Scopus: 12 | WoS/Scopus assigned: 13 | Number of citations with DOI: 13
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7.
Bajusz, Dávid ; Miranda-Quintana, Ramón Alain ✉ ; Rácz, Anita ; Héberger, Károly ✉
Extended many-item similarity indices for sets of nucleotide and protein sequences
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL 19 pp. 3628-3639. , 12 p. (2021)
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Citing papers: 12 | Independent citation: 2 | Self citation: 10 | Unknown citation: 0 | Number of citations in WoS: 12 | Number of citations in Scopus: 11 | WoS/Scopus assigned: 12 | Number of citations with DOI: 12
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8.
Graff, David E. ; Shakhnovich, Eugene I. ; Coley, Connor W.
Accelerating high-throughput virtual screening through molecular pool-based active learning
CHEMICAL SCIENCE 12 : 22 pp. 7866-7881. , 16 p. (2021)
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9.
Ju, Cheng-Wei ; Bai, Hanzhi ; Li, Bo ; Liu, Rizhang
Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields
JOURNAL OF CHEMICAL INFORMATION AND MODELING 61 : 3 pp. 1053-1065. , 13 p. (2021)
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10.
Vincze, Anna ; Dargó, Gergő ; Rácz, Anita ✉ ; Balogh, György T. ✉
A corneal-PAMPA-based in silico model for predicting corneal permeability
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS 203 Paper: 114218 , 10 p. (2021)
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Citing papers: 12 | Independent citation: 9 | Self citation: 3 | Unknown citation: 0 | Number of citations in WoS: 12 | Number of citations in Scopus: 6 | WoS/Scopus assigned: 12 | Number of citations with DOI: 12
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11.
Wang, Hongzhao ; Qin, Zijian ; Yan, Aixia
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms
MOLECULAR DIVERSITY 25 : 3 pp. 1597-1616. , 20 p. (2021)
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Publication:33147403 Published Citing Journal Article (Article ) Scientific
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12.
Xu, Yuzhi ; Ju, Cheng-Wei ; Li, Bo ; Ma, Qiu-Shi ; Chen, Zhenyu ; Zhang, Lianjie ; Chen, Junwu
Hydrogen Evolution Prediction for Alternating Conjugated Copolymers Enabled by Machine Learning with Multidimension Fragmentation Descriptors
ACS APPLIED MATERIALS & INTERFACES 13 : 29 pp. 34033-34042. , 10 p. (2021)
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13.
Capecchi, Alice ; Probst, Daniel ; Reymond, Jean-Louis ✉
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
JOURNAL OF CHEMINFORMATICS 12 : 1 Paper: 43 , 15 p. (2020)
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Publication:31430558 Validated Citing Journal Article (Article ) Scientific
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14.
Feyaerts, A.F. ✉ ; Luyten, W. ; Van, Dijck P.
Striking essential oil: tapping into a largely unexplored source for drug discovery
SCIENTIFIC REPORTS 10 : 1 Paper: 2867 (2020)
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15.
Grygorenko, Oleksandr O. ✉ ; Volochnyuk, Dmitriy M. ; Ryabukhin, Sergey ; Judd, Duncan B. ✉
The Symbiotic Relationship Between Drug Discovery and Organic Chemistry
CHEMISTRY-A EUROPEAN JOURNAL 26 : 6 pp. 1196-1237. , 43 p. (2020)
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16.
Koulouridi, Eleni ; Valli, Marilia ; Ntie-Kang, Fidele ; Silva Bolzani, Vanderlan da
10. A primer on natural product-based virtual screening
In: Ntie-Kang, Fidele (eds.) Fundamental Concepts
De Gruyter (2020) pp. 251-290. , 40 p.
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17.
Racz, Anita ; Keseru, Gyorgy M. ✉
Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 34 : 8 pp. 831-839. , 9 p. (2020)
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18.
Zanni, Riccardo ; Galvez-Llompart, Maria ; Garcia-Domenech, Ramon ; Galvez, Jorge
What place does molecular topology have in today’s drug discovery?
EXPERT OPINION ON DRUG DISCOVERY 15 : 10 pp. 1133-1144. , 12 p. (2020)
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19.
Koulouridi, Eleni ; Valli, Marilia ; Ntie-Kang, Fidele ; Bolzani, Vanderlan da Silva
A primer on natural product-based virtual screening
PHYSICAL SCIENCES REVIEWS 4 : 6 p. 2365659X (2019)
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20.
Miranda-Quintana, Ramon Alain ✉ ; Kim, Taewon David ; Heidar-Zadeh, Farnaz ; Ayers, Paul W. ✉
On the impossibility of unambiguously selecting the best model for fitting data
JOURNAL OF MATHEMATICAL CHEMISTRY 57 : 7 pp. 1755-1769. , 15 p. (2019)
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Publication:30791108 Validated Citing Journal Article (Article ) Scientific
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21.
Rácz, Anita ; Bajusz, Dávid ; Héberger, Károly ✉
Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
MOLECULAR INFORMATICS 38 : 8-9 Paper: 1800154 , 7 p. (2019)
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Publication:30622971 Validated Core Citing Journal Article (Article ) Scientific
Citing papers: 50 | Independent citation: 40 | Self citation: 10 | Unknown citation: 0 | Number of citations in WoS: 49 | Number of citations in Scopus: 40 | WoS/Scopus assigned: 49 | Number of citations with DOI: 49
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22.
Dang, Xiaoxue ; Liu, Zheng ; Zhou, Yanzhuo ; Chen, Peizi ; Liu, Jiyuan ; Yao, Xiaojun ; Lei, Beilei
Steroids-specific target library for steroids target prediction
STEROIDS 140 pp. 83-91. , 9 p. (2018)
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Publication:30807382 Validated Citing Journal Article (Article ) Scientific
Article (Journal Article) | Scientific[30807382] [Validated]
23.
Rácz, A ; Bajusz, D ; Héberger, K ✉
Modeling methods and cross-validation variants in QSAR modeling: A multi-level analysis
SAR AND QSAR IN ENVIRONMENTAL RESEARCH 29 : 9 pp. 661-674. , 14 p. (2018)
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Article (Journal Article) | Scientific[3408640] [Validated]
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24.
Rácz, Anita ; Bajusz, Dávid ✉ ; Héberger, Károly
Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints
JOURNAL OF CHEMINFORMATICS 10 Paper: 48 , 12 p. (2018)
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Publication:30310783 Validated Core Citing Journal Article (Article ) Scientific
Citing papers: 96 | Independent citation: 83 | Self citation: 13 | Unknown citation: 0 | Number of citations in WoS: 94 | Number of citations in Scopus: 75 | WoS/Scopus assigned: 94 | Number of citations with DOI: 95 (Not published: 1)
Article (Journal Article) | Scientific[30310783] [Validated]
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