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| Open AccessApplication of a neural network model in estimation of frictional features of tribofilms derived from multiple lubricant additives
- Hiroshi Noma
- , Saiko Aoki
- & Kenji Kobayashi
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| Open AccessPy-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors
- Priscila Goes Camargo
- , Carine Ribeiro dos Santos
- & Camilo Henrique da Silva Lima
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| Open AccessInsights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database
- Shicheng Li
- , Santa Jansone-Popova
- & De-en Jiang
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| Open AccessComputation of molecular description of supramolecular Fuchsine model useful in medical data
- Zunaira Kosar
- , Shahid Zaman
- & Melaku Berhe Belay
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| Open AccessQuantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors
- Gabriela de Lima Menezes
- , Katyanna Sales Bezerra
- & Umberto Laino Fulco
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| Open AccessForecasting vaping health risks through neural network model prediction of flavour pyrolysis reactions
- Akihiro Kishimoto
- , Dan Wu
- & Donal F. O’Shea
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| Open AccessUtilizing experimental design and desirability function in optimizing RP-HPLC method for simultaneous determination of some skeletal muscle relaxants and analgesics
- Ayoub N. Mozayad
- , Marwa A. Fouad
- & Ehab F. Elkady
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| Open AccessCheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2
- Jobin Thomas
- , Anupam Ghosh
- & Jitendra Satija
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| Open AccessNon-animal models for blood–brain barrier permeability evaluation of drug-like compounds
- Frederic O. Dehnbostel
- , Vaibhav A. Dixit
- & Priyanka Banerjee
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| Open AccessPerformance and robustness of small molecule retention time prediction with molecular graph neural networks in industrial drug discovery campaigns
- Daniel Vik
- , David Pii
- & Aleksejs Kontijevskis
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| Open AccessMachine learning accelerates pharmacophore-based virtual screening of MAO inhibitors
- Marcin Cieślak
- , Tomasz Danel
- & Justyna Kalinowska-Tłuścik
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| Open AccessRelationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models
- Jannik P. Roth
- & Jürgen Bajorath
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| Open AccessVirtuousPocketome: a computational tool for screening protein–ligand complexes to identify similar binding sites
- Lorenzo Pallante
- , Marco Cannariato
- & Marco A. Deriu
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| Open AccessSynthesis, docking, MD simulation, ADMET, drug likeness, and DFT studies of novel furo[2,3-b]indol-3a-ol as promising Cyclin-dependent kinase 2 inhibitors
- Davood Gheidari
- , Morteza Mehrdad
- & Mohammad Bayat
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| Open AccessValorization potential of Egyptian mango kernel waste product as analyzed via GC/MS metabolites profiling from different cultivars and geographical origins
- Rehan M. El-Shabasy
- , Tarek F. Eissa
- & Mohamed A. Farag
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| Open AccessGas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworks
- Antonios P. Sarikas
- , Konstantinos Gkagkas
- & George E. Froudakis
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| Open AccessAdvanced chemometric methods for simultaneous quantitation of caffeine, codeine, paracetamol, and p-aminophenol in their quaternary mixture
- Khadiga M. Kelani
- , Reham A. Fekry
- & Said A. Hassan
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| Open AccessStackER: a novel SMILES-based stacked approach for the accelerated and efficient discovery of ERα and ERβ antagonists
- Nalini Schaduangrat
- , Nutta Homdee
- & Watshara Shoombuatong
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| Open AccessMorpho-chemical characterization of individual ancient starches retrieved on ground stone tools from Palaeolithic sites in the Pontic steppe
- G. Birarda
- , E. Badetti
- & L. Longo
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Article
| Open AccessDeep learning workflow for the inverse design of molecules with specific optoelectronic properties
- Pilsun Yoo
- , Debsindhu Bhowmik
- & Stephan Irle
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| Open AccessIn vitro and in silico prediction of antibacterial interaction between essential oils via graph embedding approach
- Hiroaki Yabuuchi
- , Kazuhito Hayashi
- & Kazuyuki Miyai
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| Open AccessRationalizing general limitations in assessing and comparing methods for compound potency prediction
- Tiago Janela
- & Jürgen Bajorath
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Article
| Open AccessEntropy analysis of nickel(II) porphyrins network via curve fitting techniques
- Muhammad Talha Farooq
- , Thiradet Jiarasuksakun
- & Pawaton Kaemawichanurat
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Article
| Open AccessDrawing a materials map with an autoencoder for lithium ionic conductors
- Yudai Yamaguchi
- , Taruto Atsumi
- & Ichiro Takeuchi
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| Open AccessMeta-learning for transformer-based prediction of potent compounds
- Hengwei Chen
- & Jürgen Bajorath
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| Open AccessEffect of the isotiazole adjuvants in combination with cisplatin in chemotherapy of neuroepithelial tumors: experimental results and modeling
- Vladimir Potkin
- , Aliaxandr Pushkarchuk
- & Vladimir A. Kulchitsky
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| Open AccessGenetic descriptor search algorithm for predicting hydrogen adsorption free energy of 2D material
- Jaehwan Lee
- , Seokwon Shin
- & Youngdoo Son
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| Open AccessState-of-the-art predictive modeling of heavy metal ions removal from the water environment using nanotubes
- Zeinab Ghasemi
- , Farzaneh Farzad
- & Ali Zeraatkar Moghaddam
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| Open AccessFluorescence lifetime FRET assay for live-cell high-throughput screening of the cardiac SERCA pump yields multiple classes of small-molecule allosteric modulators
- Osha Roopnarine
- , Samantha L. Yuen
- & David D. Thomas
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| Open AccessImproving deep learning model performance under parametric constraints for materials informatics applications
- Vishu Gupta
- , Alec Peltekian
- & Ankit Agrawal
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| Open AccessMolecule generation using transformers and policy gradient reinforcement learning
- Eyal Mazuz
- , Guy Shtar
- & Lior Rokach
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| Open AccessNew molecular structure based models for estimation of the CO2 solubility in different choline chloride-based deep eutectic solvents (DESs)
- Farnoosh Dehkordi
- , Mohammad Amin Sobati
- & Ali Ebrahimpoor Gorji
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Article
| Open AccessDiscovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation and ligand efficiency metrics
- Priyanka Jain
- , Jitendra Satija
- & C. Sudandiradoss
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| Open AccessDesigning highly potent compounds using a chemical language model
- Hengwei Chen
- & Jürgen Bajorath
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| Open AccessDifferences in learning characteristics between support vector machine and random forest models for compound classification revealed by Shapley value analysis
- Friederike Maite Siemers
- & Jürgen Bajorath
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| Open AccessA novel Raman spectroscopic method for detecting traces of blood on an interfering substrate
- Yury V. Kistenev
- , Alexei V. Borisov
- & Igor K. Lednev
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Article
| Open AccessMathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications
- Shahid Zaman
- , Mehwish Jalani
- & Ghulamullah Saeedi
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| Open AccessSpectrochemical approach combined with symptoms data to diagnose fibromyalgia through paper spray ionization mass spectrometry (PSI-MS) and multivariate classification
- Marcelo V. S. Alves
- , Lanaia I. L. Maciel
- & Kássio M. G. Lima
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| Open AccessElucidating the molecular mechanisms of essential oils' insecticidal action using a novel cheminformatics protocol
- Eduardo José Azevedo Corrêa
- , Frederico Chaves Carvalho
- & Leonardo Henrique França de Lima
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| Open AccessFast calculation of hydrogen-bond strengths and free energy of hydration of small molecules
- Gian Marco Ghiandoni
- & Eike Caldeweyher
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| Open AccessMulti-order graph attention network for water solubility prediction and interpretation
- Sangho Lee
- , Hyunwoo Park
- & Youngdoo Son
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| Open AccessCurvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates
- Vignesh Ravi
- & Kalyani Desikan
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| Open AccessInsecticidal activity of essential oils from American native plants against Aedes aegypti (Diptera: Culicidae): an introduction to their possible mechanism of action
- Jonny E. Duque
- , Diana L. Urbina
- & Stelia C. Mendez-Sanchez
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| Open AccessIdentifying inhibitors of β-haematin formation with activity against chloroquine-resistant Plasmodium falciparum malaria parasites via virtual screening approaches
- Leah Amod
- , Roxanne Mohunlal
- & Kathryn J. Wicht
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| Open AccessVirtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein/ACE2 interface
- Davide Pirolli
- , Benedetta Righino
- & Maria Cristina De Rosa
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| Open AccessIntegrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
- Satish Anandan
- , Hittanahallikoppal Gajendramurthy Gowtham
- & Daniel Glossman-Mitnik
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| Open AccessCoal seam in-situ inorganic analysis based on least angle regression and competitive adaptive reweighted sampling algorithm by XRF–visNIR fusion
- Lei Zhu
- , Wenzhe Gu
- & Qingya Wang
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| Open AccessPan-cancer functional analysis of somatic mutations in G protein-coupled receptors
- B. J. Bongers
- , M. Gorostiola González
- & G. J. P. van Westen
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| Open AccessData fusion of electronic noses and electronic tongues aids in botanical origin identification on imbalanced Codonopsis Radix samples
- Shuying Wang
- , Zhaozhou Lin
- & Zhibin Wang