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| Open AccessPrediction of drug–target interactions through multi-task learning
- Chaeyoung Moon
- & Dongsup Kim
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| Open AccessPromising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO
- Kowit Hengphasatporn
- , Ryuhei Harada
- & Yasuteru Shigeta
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Article
| Open AccessKUALA: a machine learning-driven framework for kinase inhibitors repositioning
- Giada De Simone
- , Davide Stefano Sardina
- & Ugo Perricone
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Article
| Open AccessVirtual data augmentation method for reaction prediction
- Xinyi Wu
- , Yun Zhang
- & Hongliang Duan
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Article
| Open AccessStackPR is a new computational approach for large-scale identification of progesterone receptor antagonists using the stacking strategy
- Nalini Schaduangrat
- , Nuttapat Anuwongcharoen
- & Watshara Shoombuatong
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Article
| Open AccessExtraction of sensing data for desired scent impressions using mass spectra of odorant molecules
- Tanoy Debnath
- & Takamichi Nakamoto
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Article
| Open AccessPrediction of disease progression indicators in prostate cancer patients receiving HDR-brachytherapy using Raman spectroscopy and semi-supervised learning: a pilot study
- Kirsty Milligan
- , Xinchen Deng
- & Andrew Jirasek
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Article
| Open AccessExploring the role of octanol-water partition coefficient and Henry’s law constant in predicting the lipid-water partition coefficients of organic chemicals
- Muhammad Irfan Khawar
- , Azhar Mahmood
- & Deedar Nabi
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Article
| Open AccessA universal similarity based approach for predictive uncertainty quantification in materials science
- Vadim Korolev
- , Iurii Nevolin
- & Pavel Protsenko
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Article
| Open AccessMolecular data storage with zero synthetic effort and simple read-out
- Philipp Bohn
- , Maximilian P. Weisel
- & Michael A. R. Meier
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| Open AccessEfflux dynamics of the antiseizure drug, levetiracetam, through the P-glycoprotein channel revealed by advanced comparative molecular simulations
- Esmaeil Behmard
- , Ebrahim Barzegari
- & Ali A. Asadi-Pooya
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Article
| Open AccessMachine learning-based analysis of overall stability constants of metal–ligand complexes
- Kaito Kanahashi
- , Makoto Urushihara
- & Kenji Yamaguchi
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Article
| Open AccessMRA Toolbox v. 1.0: a web-based toolbox for predicting mixture toxicity of chemical substances in chemical products
- Jongwoon Kim
- , Myungwon Seo
- & Minju Na
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Article
| Open AccessChemical property prediction under experimental biases
- Yang Liu
- & Hisashi Kashima
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Article
| Open AccessCounterfeit fifty Ringgit Malaysian banknotes authentication using novel graph-based chemometrics method
- Nurfarhana Hassan
- , Tahir Ahmad
- & Foo Keat How
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Article
| Open AccessMachine learning-aided design of composite mycotoxin detoxifier material for animal feed
- Giulia Lo Dico
- , Siska Croubels
- & Maciej Haranczyk
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Article
| Open AccessPredicting individual perceptual scent impression from imbalanced dataset using mass spectrum of odorant molecules
- Tanoy Debnath
- & Takamichi Nakamoto
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Article
| Open AccessVolatile organic compound profiling to explore primary graft dysfunction after lung transplantation
- Pierre-Hugues Stefanuto
- , Rosalba Romano
- & Jane E. Hill
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Article
| Open AccessBioinformatics approaches identified dasatinib and bortezomib inhibit the activity of MCM7 protein as a potential treatment against human cancer
- Abdus Samad
- , Md. Amdadul Huq
- & Md. Shahedur Rahman
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Article
| Open AccessSelecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
- Tomohiro Nakamura
- , Shinsaku Sakaue
- & Satoru Iwata
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Article
| Open AccessComputational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin
- Norma Flores-Holguín
- , Juan Frau
- & Daniel Glossman-Mitnik
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Article
| Open AccessIntelligent pharmaceutical patent search on a near-term gate-based quantum computer
- Pei-Hua Wang
- , Jen-Hao Chen
- & Yufeng Jane Tseng
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Article
| Open AccessIntegrative measurement analysis via machine learning descriptor selection for investigating physical properties of biopolymers in hairs
- Ayari Takamura
- , Kaede Tsukamoto
- & Jun Kikuchi
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Article
| Open AccessMachine learning prediction of UV–Vis spectra features of organic compounds related to photoreactive potential
- Rafael Mamede
- , Florbela Pereira
- & João Aires-de-Sousa
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Article
| Open AccessExplainable machine learning predictions of dual-target compounds reveal characteristic structural features
- Christian Feldmann
- , Maren Philipps
- & Jürgen Bajorath
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Article
| Open AccessFrom machine learning to transfer learning in laser-induced breakdown spectroscopy analysis of rocks for Mars exploration
- Chen Sun
- , Weijie Xu
- & Jin Yu
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| Open AccessMolecular search by NMR spectrum based on evaluation of matching between spectrum and molecule
- Youngchun Kwon
- , Dongseon Lee
- & Seokho Kang
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Article
| Open AccessMachine learning enabling prediction of the bond dissociation enthalpy of hypervalent iodine from SMILES
- Masaya Nakajima
- & Tetsuhiro Nemoto
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Article
| Open AccessPredicting scalar coupling constants by graph angle-attention neural network
- Jia Fang
- , Linyuan Hu
- & Min Liu
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| Open AccessMolecular modelling approaches predicted 1,2,3-triazolyl ester of ketorolac (15K) to be a novel allosteric modulator of the oncogenic kinase PAK1
- Md Shahinozzaman
- , Sinthyia Ahmed
- & Shinkichi Tawata
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Article
| Open AccessEvolutionary design of molecules based on deep learning and a genetic algorithm
- Youngchun Kwon
- , Seokho Kang
- & Inkoo Kim
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Article
| Open AccessMajority scoring with backward elimination in PLS for high dimensional spectrum data
- Freeh N. Alenezi
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Article
| Open AccessAuthenticity control of pine sylvestris essential oil by chiral gas chromatographic analysis of α-pinene
- Martina Allenspach
- , Claudia Valder
- & Christian Steuer
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Article
| Open AccessIdentification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery
- Mohammad M. Al-Sanea
- , Garri Chilingaryan
- & Mohamed A. Abdelgawad
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Article
| Open AccessTransformer-based artificial neural networks for the conversion between chemical notations
- Lev Krasnov
- , Ivan Khokhlov
- & Sergey Sosnin
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Article
| Open AccessFeature importance correlation from machine learning indicates functional relationships between proteins and similar compound binding characteristics
- Raquel Rodríguez-Pérez
- & Jürgen Bajorath
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Article
| Open AccessPerception on aggregation induced multicolor emission and emission centers in carbon nanodots using successive dilution, anion exchange chromatography, and multi-way statistics
- Mohsen Kompany-Zareh
- & Saeed Bagheri
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Article
| Open AccessSecret messaging with endogenous chemistry
- Eamonn Kennedy
- , Joseph Geiser
- & Jacob K. Rosenstein
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Article
| Open AccessOptimizing setup of scan number in FTIR spectroscopy using the moment distance index and PLS regression: application to soil spectroscopy
- Issam Barra
- , Lotfi Khiari
- & Fassil Kebede
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Article
| Open AccessInsights into the substrate binding mechanism of SULT1A1 through molecular dynamics with excited normal modes simulations
- Balint Dudas
- , Daniel Toth
- & Maria A. Miteva
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Article
| Open AccessTranscriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells
- Yasaman KalantarMotamedi
- , Fatemeh Ejeian
- & Andreas Bender
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Article
| Open AccessComprehensive machine learning based study of the chemical space of herbicides
- Davor Oršolić
- , Vesna Pehar
- & Višnja Stepanić
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| Open AccessA merged molecular representation learning for molecular properties prediction with a web-based service
- Hyunseob Kim
- , Jeongcheol Lee
- & Jongsuk Ruth Lee
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Article
| Open AccessIdentification of bovine, porcine and fish gelatin signatures using chemometrics fuzzy graph method
- Nurfarhana Hassan
- , Tahir Ahmad
- & Siti Rahmah Awang
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Article
| Open AccessElucidating direct kinase targets of compound Danshen dropping pills employing archived data and prediction models
- Tongxing Wang
- , Lu Liang
- & Yunhui Hu
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| Open AccessSystematic prediction of drug resistance caused by transporter genes in cancer cells
- Yao Shen
- & Zhipeng Yan
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Article
| Open AccessPredicting the membrane permeability of organic fluorescent probes by the deep neural network based lipophilicity descriptor DeepFl-LogP
- Kareem Soliman
- , Florian Grimm
- & Alexander Egner
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| Open AccessPotential neutralizing antibodies discovered for novel corona virus using machine learning
- Rishikesh Magar
- , Prakarsh Yadav
- & Amir Barati Farimani
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Article
| Open AccessRecreation of the periodic table with an unsupervised machine learning algorithm
- Minoru Kusaba
- , Chang Liu
- & Ryo Yoshida