Papers citing Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions
Journal of Computer-Aided Molecular Design · 2020-05-02
Raquel Rodríguez-Pérez, Jürgen Bajorath
Read original paper ↗ ·Learning Molecular Representations for Medicinal Chemistry
Journal of Medicinal Chemistry · 2020-05-04
Kangway V. Chuang, Laura M. Gunsalus, Michael J. Keiser
Read original paper ↗ ·Machine Learning in Chemistry
ACS in focus · 2020-05-19
Jon Paul Janet, Heather J. Kulik
Read original paper ↗ ·Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors
Journal of Biomolecular Structure and Dynamics · 2020-06-22
Sk. Abdul Amin, Kalyan Ghosh, Shovanlal Gayen, Tarun Jha
Read original paper ↗ ·Effect of the structural factors of organic compounds on the acute toxicity toward Daphnia magna
SAR and QSAR in environmental research · 2020-07-27
O.V. Tinkov, Veniamin Y. Grigorev, А. Н. Раздольский, Ludmila D. Grigoreva, John C. Dearden
Read original paper ↗ ·Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors
Journal of Molecular Structure · 2020-08-05
Kalyan Ghosh, Sk. Abdul Amin, Shovanlal Gayen, Tarun Jha
Read original paper ↗ ·Quantitative structure‐activity relationships (QSAR) of aroma compounds in different aged Huangjiu
Journal of Food Science · 2020-09-12
Tao Feng, Zhongshan Hu, Ling Chen, Da Chen, Xu Wang, Lingyun Yao, Min Ho Sun, Shiqing Song, Huatian Wang
Read original paper ↗ ·The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic Compounds
Molecular Informatics · 2020-10-08
O.V. Tinkov, Павел Геннадьевич Полищук, Mariia Matveieva, Veniamin Y. Grigorev, Ludmila D. Grigoreva, Yuri B. Porozov
Read original paper ↗ ·Development of classification models for predicting inhibition of mitochondrial fusion and fission using machine learning methods
Chemosphere · 2020-10-09
Weihao Tang, Jingwen Chen, Huixiao Hong
Read original paper ↗ ·Deep Learning Approaches in Predicting ADMET Properties
Future Medicinal Chemistry · 2020-10-30
Elena L. Cáceres, Matthew Tudor, Alan C. Cheng
Read original paper ↗ ·Dipole Moment Variation Clears Up Electronic Excitations in the π‑Stacked Complexes of Fluorescent Protein Chromophores
Journal of Chemical Information and Modeling · 2020-11-18
Maria G. Khrenova, Fedor D. Mulashkin, Egor S. Bulavko, T. M. Zakharova, Alexander V. Nemukhin
Read original paper ↗ ·Challenges and Opportunities for Integrating In Silico Models and Adverse Outcomes Pathways to Set and Relate New Biomarkers
Water · 2020-12-17
Carlos Eduardo Matos dos Santos, Raul Ghiraldelli Miranda, Danielle Palma de Oliveira, Daniel Junqueira Dorta
Read original paper ↗ ·Evaluation of the performance of various machine learning methods on the discrimination of the active compounds
Chemical Biology & Drug Design · 2020-12-28
Jamal Shamsara
Read original paper ↗ ·Additional file 1 of Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Figshare · 2021-01-01
Dejun Jiang, Wu, Zhenxing, Chang‐Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dongsheng Cao, Jian Wu, Tingjun Hou
Read original paper ↗ ·Additional file 2 of Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Figshare · 2021-01-01
Dejun Jiang, Wu, Zhenxing, Chang‐Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dongsheng Cao, Jian Wu, Tingjun Hou
Read original paper ↗ ·First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery
Molecular Diversity · 2021-01-05
Sk. Abdul Amin, Suvankar Banerjee, Samayaditya Singh, Insaf Ahmed Qureshi, Shovanlal Gayen, Tarun Jha
Read original paper ↗ ·Application of Quantitative Structure–Property Relationship Predictive Models to Water Treatment: A Critical Review
ACS ES&T Water · 2021-01-11
Dion Awfa, Mohamed Ateia, David Mendoza, Chihiro Yoshimura
Read original paper ↗ ·Machine learning predictions of concentration-specific aggregate hazard scores of inorganic nanomaterials in embryonic zebrafish
Nanotoxicology · 2021-02-15
Chrysoula Gousiadou, Richard Marchese Robinson, Marianna I. Kotzabasaki, Philip Doganis, Terry Wilkins, Xiaodong Jia, Haralambos Sarimveis, Stacey L. Harper
Read original paper ↗ ·Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Journal of Cheminformatics · 2021-02-17
Dejun Jiang, Zhenxing Wu, Chang‐Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dongsheng Cao, Jian Wu, Tingjun Hou
Read original paper ↗ ·Practical constraints with machine learning in drug discovery
Expert Opinion on Drug Discovery · 2021-02-19
Igor I. Baskin
Read original paper ↗ ·Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment
Journal of Chemical Information and Modeling · 2021-02-25
José Jiménez-Luna, Miha Škalič, Nils Weskamp, Gisbert Schneider
Read original paper ↗ ·Virtual Screening and Molecular Design of Potential SARS-COV-2 Inhibitors
Moscow University Chemistry Bulletin · 2021-03-01
O.V. Tinkov, Veniamin Y. Grigorev, Ludmila D. Grigoreva
Read original paper ↗ ·Benchmarks for interpretation of QSAR models
Research Square · 2021-03-04
Mariia Matveieva, Павел Геннадьевич Полищук
Read original paper ↗ ·Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery
Molecular Diversity · 2021-03-06
Sk. Abdul Amin, Kalyan Ghosh, Samayaditya Singh, Insaf Ahmed Qureshi, Tarun Jha, Shovanlal Gayen
Read original paper ↗ ·Development of QSAR ensemble models for predicting the PAMPA Effective Permeability of new, non-peptidic leads with potential antiviral activity against the coronavirus SARS-CoV-2.
Unknown journal · 2021-03-15
Chrysoula Gousiadou, Philip Doganis, Haralambos Sarimveis
Read original paper ↗ ·Anti‑inflammatory and anti‑rheumatic activities in vitro of alkaloids separated from Aconitum soongoricum Stapf
Experimental and Therapeutic Medicine · 2021-03-17
Lijuan Zhang, Mukadaisi Siyiti, Jiang Zhang, Meiqi Yao, Feicui Zhao
Read original paper ↗ ·A DFT approach on tioguanine: Exploring tio-tiol tautomers, frontier molecular orbitals, IR and UV spectra, and quadrupole coupling constants
Journal of Molecular Liquids · 2021-04-05
Kun Harismah, Adil Muala Dhumad, Heba Salman Ibraheem, Hasan Zandi, Hatem Jameel Majeed
Read original paper ↗ ·Benchmarks for interpretation of QSAR models
Journal of Cheminformatics · 2021-05-26
Mariia Matveieva, Павел Геннадьевич Полищук
Read original paper ↗ ·QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction
Molecular Diversity · 2021-06-19
Chiakang Hung, Giuseppina C. Gini
Read original paper ↗ ·QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis
SAR and QSAR in environmental research · 2021-06-23
O.V. Tinkov, Veniamin Y. Grigorev, Ludmila D. Grigoreva
Read original paper ↗ ·Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers
Crystal Growth & Design · 2021-07-12
Pavel N. Zolotarev
Read original paper ↗ ·Multiple Conformer Descriptors for QSAR Modeling
Molecular Informatics · 2021-08-03
Aleksandra Nikonenko, Dmitry V. Zankov, Igor I. Baskin, Timur Madzhidov, Павел Геннадьевич Полищук
Read original paper ↗ ·Structure-based design and classifications of small molecules regulating the circadian rhythm period
Scientific Reports · 2021-09-16
Şeref Gül, Fatih Rahim, Safak Isin, Fatma Nur Yilmaz, Nuri Öztürk, Metin Türkay, İbrahim Halil Kavaklı
Read original paper ↗ ·Artificial Neural Network (ANN) Modeling of Odor Threshold Property of Diverse Chemical Constituents of Black Tea and Coffee
IGI Global eBooks · 2021-09-17
Gopala Krishna Jillella, Probir Kumar Ojha
Read original paper ↗ ·Artificial intelligence in drug discovery: applications and techniques
Briefings in Bioinformatics · 2021-09-21
Jianyuan Deng, Zhibo Yang, Iwao Ojima, Dimitris Samaras, Fusheng Wang
Read original paper ↗ ·How can SHAP values help to shape metabolic stability of chemical compounds?
Journal of Cheminformatics · 2021-09-27
Agnieszka Wojtuch, Rafał Jankowski, Sabina Podlewska
Read original paper ↗ ·Chemistry-centric explanation of machine learning models
Artificial Intelligence in the Life Sciences · 2021-09-30
Raquel Rodríguez-Pérez, Jürgen Bajorath
Read original paper ↗ ·From Data to Models
Unknown journal · 2021-10-13
Giuseppina C. Gini, Emilio Benfenati
Read original paper ↗ ·Ligand-based drug designing
Bioinformatics · 2021-10-22
Suchitra Maheswari Ajjarapu, Apoorv Tiwari, Pramod Wasudeo Ramteke, Dev Bukhsh Singh, Sundip Kumar
Read original paper ↗ ·Deep Neural Networks for QSAR
Methods in molecular biology · 2021-11-03
Yuting Xu
Read original paper ↗ ·TargetTox: A Feature Selection Pipeline for Identifying Predictive Targets Associated with Drug Toxicity
Journal of Chemical Information and Modeling · 2021-11-10
Yun Hao, Jason H. Moore
Read original paper ↗ ·Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion
Journal of Cheminformatics · 2021-11-13
Ziyi Yang, Li Fu, Aiping Lü, Shao Liu, Tingjun Hou, Dongsheng Cao
Read original paper ↗ ·BeeToxAI: An artificial intelligence-based web app to assess acute toxicity of chemicals to honey bees
Artificial Intelligence in the Life Sciences · 2021-11-14
José Teófilo Moreira‐Filho, Rodolpho C. Braga, Jade Milhomem Lemos, Vinícius M. Alves, Joyce Villa Verde Bastos Borba, Wesley Costa, Nicole Kleinstreuer, Eugene N. Muratov, Carolina Horta Andrade, Bruno Junior Neves
Read original paper ↗ ·An Overview of In Silico Drug Discovery with Emphasis on Cancer
Handbook of Oxidative Stress in Cancer: Therapeutic Aspects · 2021-11-22
Sima Biswas, Angshuman Bagchi
Read original paper ↗ ·Molecular modeling in cardiovascular pharmacology: Current state of the art and perspectives
Drug Discovery Today · 2021-12-01
Jennifer Lagoutte‐Renosi, Florentin Allemand, Christophe Ramseyer, Semen O. Yesylevskyy, Siamak Davani
Read original paper ↗ ·Explainable Machine Learning for Property Predictions in Compound Optimization
Journal of Medicinal Chemistry · 2021-12-13
Raquel Rodríguez-Pérez, Jürgen Bajorath
Read original paper ↗ ·An Overview of In Silico Drug Discovery with Emphasis on Cancer
Handbook of Oxidative Stress in Cancer: Therapeutic Aspects · 2022-01-01
Sima Biswas, Angshuman Bagchi
Read original paper ↗ ·Computational Medicinal Chemistry to Target GPCRs
Elsevier eBooks · 2022-01-01
Dóra Judit Kiss, Gáspár Pándy‐Szekeres, György Miklós Keserű
Read original paper ↗ ·Integrative Analysis of Functional Genomic Screening and Clinical Data Identifies a Protective Role for Spironolactone in Severe COVID-19
Cell Reports Methods · 2022-01-01
Henry C. Cousins, Adrienne Sarah Kline, Chengkun Wang, Yuanhao Qu, James R. Zengel, Jan E. Carette, Mengdi Wang, Russ Biagio Altman, Yuan Luo, Le Cong
Read original paper ↗ ·QSAR Methods
Methods in molecular biology · 2022-01-01
Giuseppina C. Gini
Read original paper ↗ ·