Cheminformatics articles within Scientific Reports

Featured

• Article
  17 May 2024 | Open Access

  Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database

  • Shicheng Li
  • , Santa Jansone-Popova
  •  & De-en Jiang

• Article
  13 May 2024 | Open Access

  Computation of molecular description of supramolecular Fuchsine model useful in medical data

  • Zunaira Kosar
  • , Shahid Zaman
  •  & Melaku Berhe Belay

• Article
  13 May 2024 | Open Access

  Quantum mechanics insights into melatonin and analogs binding to melatonin MT₁ and MT₂ receptors

  • Gabriela de Lima Menezes
  • , Katyanna Sales Bezerra
  •  & Umberto Laino Fulco

• Article
  08 May 2024 | Open Access

  Forecasting vaping health risks through neural network model prediction of flavour pyrolysis reactions

  • Akihiro Kishimoto
  • , Dan Wu
  •  & Donal F. O’Shea

• Article
  06 May 2024 | Open Access

  Utilizing 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

• Article
  29 April 2024 | Open Access

  Cheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2

  • Jobin Thomas
  • , Anupam Ghosh
  •  & Jitendra Satija

• Article
  17 April 2024 | Open Access

  Non-animal models for blood–brain barrier permeability evaluation of drug-like compounds

  • Frederic O. Dehnbostel
  • , Vaibhav A. Dixit
  •  & Priyanka Banerjee

• Article
  16 April 2024 | Open Access

  Performance and robustness of small molecule retention time prediction with molecular graph neural networks in industrial drug discovery campaigns

  • Daniel Vik
  • , David Pii
  •  & Aleksejs Kontijevskis

• Article
  08 April 2024 | Open Access

  Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors

  • Marcin Cieślak
  • , Tomasz Danel
  •  & Justyna Kalinowska-Tłuścik

• Article
  19 March 2024 | Open Access

  Relationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models

  • Jannik P. Roth
  •  & Jürgen Bajorath

• Article
  15 March 2024 | Open Access

  VirtuousPocketome: a computational tool for screening protein–ligand complexes to identify similar binding sites

  • Lorenzo Pallante
  • , Marco Cannariato
  •  & Marco A. Deriu

• Article
  07 February 2024 | Open Access

  Synthesis, 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

• Article
  05 February 2024 | Open Access

  Valorization 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

• Article
  26 January 2024 | Open Access

  Gas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworks

  • Antonios P. Sarikas
  • , Konstantinos Gkagkas
  •  & George E. Froudakis

• Article
  24 January 2024 | Open Access

  Advanced 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

• Article
  27 December 2023 | Open Access

  StackER: a novel SMILES-based stacked approach for the accelerated and efficient discovery of ERα and ERβ antagonists

  • Nalini Schaduangrat
  • , Nutta Homdee
  •  & Watshara Shoombuatong

• Article
  07 December 2023 | Open Access

  Morpho-chemical characterization of individual ancient starches retrieved on ground stone tools from Palaeolithic sites in the Pontic steppe

  • G. Birarda
  • , E. Badetti
  •  & L. Longo

• Article
  16 November 2023 | Open Access

  Deep learning workflow for the inverse design of molecules with specific optoelectronic properties

  • Pilsun Yoo
  • , Debsindhu Bhowmik
  •  & Stephan Irle

• Article
  02 November 2023 | Open Access

  In vitro and in silico prediction of antibacterial interaction between essential oils via graph embedding approach

  • Hiroaki Yabuuchi
  • , Kazuhito Hayashi
  •  & Kazuyuki Miyai

• Article
  19 October 2023 | Open Access

  Rationalizing general limitations in assessing and comparing methods for compound potency prediction

  • Tiago Janela
  •  & Jürgen Bajorath

• Article
  12 October 2023 | Open Access

  Entropy analysis of nickel(II) porphyrins network via curve fitting techniques

  • Muhammad Talha Farooq
  • , Thiradet Jiarasuksakun
  •  & Pawaton Kaemawichanurat

• Article
  05 October 2023 | Open Access

  Drawing a materials map with an autoencoder for lithium ionic conductors

  • Yudai Yamaguchi
  • , Taruto Atsumi
  •  & Ichiro Takeuchi

• Article
  26 September 2023 | Open Access

  Meta-learning for transformer-based prediction of potent compounds

  • Hengwei Chen
  •  & Jürgen Bajorath

• Article
  21 August 2023 | Open Access

  Effect of the isotiazole adjuvants in combination with cisplatin in chemotherapy of neuroepithelial tumors: experimental results and modeling

  • Vladimir Potkin
  • , Aliaxandr Pushkarchuk
  •  & Vladimir A. Kulchitsky

• Article
  05 August 2023 | Open Access

  Genetic descriptor search algorithm for predicting hydrogen adsorption free energy of 2D material

  • Jaehwan Lee
  • , Seokwon Shin
  •  & Youngdoo Son

• Article
  14 July 2023 | Open Access

  State-of-the-art predictive modeling of heavy metal ions removal from the water environment using nanotubes

  • Zeinab Ghasemi
  • , Farzaneh Farzad
  •  & Ali Zeraatkar Moghaddam

• Article
  01 July 2023 | Open Access

  Fluorescence 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

• Article
  05 June 2023 | Open Access

  Improving deep learning model performance under parametric constraints for materials informatics applications

  • Vishu Gupta
  • , Alec Peltekian
  •  & Ankit Agrawal

• Article
  31 May 2023 | Open Access

  Molecule generation using transformers and policy gradient reinforcement learning

  • Eyal Mazuz
  • , Guy Shtar
  •  & Lior Rokach

• Article
  25 May 2023 | Open Access

  New 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

• Article
  19 May 2023 | Open Access

  Discovery 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

• Article
  07 May 2023 | Open Access

  Designing highly potent compounds using a chemical language model

  • Hengwei Chen
  •  & Jürgen Bajorath

• Article
  12 April 2023 | Open Access

  Differences in learning characteristics between support vector machine and random forest models for compound classification revealed by Shapley value analysis

  • Friederike Maite Siemers
  •  & Jürgen Bajorath

• Article
  03 April 2023 | Open Access

  A novel Raman spectroscopic method for detecting traces of blood on an interfering substrate

  • Yury V. Kistenev
  • , Alexei V. Borisov
  •  & Igor K. Lednev

• Article
  31 March 2023 | Open Access

  Mathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications

  • Shahid Zaman
  • , Mehwish Jalani
  •  & Ghulamullah Saeedi

• Article
  22 March 2023 | Open Access

  Spectrochemical 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

• Article
  21 March 2023 | Open Access

  Elucidating 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

• Article
  13 March 2023 | Open Access

  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules

  • Gian Marco Ghiandoni
  •  & Eike Caldeweyher

• Article
  02 March 2023 | Open Access

  Multi-order graph attention network for water solubility prediction and interpretation

  • Sangho Lee
  • , Hyunwoo Park
  •  & Youngdoo Son

• Article
  24 February 2023 | Open Access

  Curvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates

  • Vignesh Ravi
  •  & Kalyani Desikan

• Article
  20 February 2023 | Open Access

  Insecticidal 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

• Article
  14 February 2023 | Open Access

  Identifying 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

• Article
  27 January 2023 | Open Access

  Virtual 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

• Article
  27 December 2022 | Open Access

  Integrated 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

• Article
  26 December 2022 | Open Access

  Coal 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

• Article
  13 December 2022 | Open Access

  Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors

  • B. J. Bongers
  • , M. Gorostiola González
  •  & G. J. P. van Westen

• Article
  09 November 2022 | Open Access

  Data fusion of electronic noses and electronic tongues aids in botanical origin identification on imbalanced Codonopsis Radix samples

  • Shuying Wang
  • , Zhaozhou Lin
  •  & Zhibin Wang

• Article
  08 November 2022 | Open Access

  Noise-robust optimization of quantum machine learning models for polymer properties using a simulator and validated on the IonQ quantum computer

  • Yuki Ishiyama
  • , Ryutaro Nagai
  •  & Yutaka Natsume

• Article
  31 October 2022 | Open Access

  Prediction of drug–target interactions through multi-task learning

  • Chaeyoung Moon
  •  & Dongsup Kim

• Article
  26 October 2022 | Open Access

  Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO

  • Kowit Hengphasatporn
  • , Ryuhei Harada
  •  & Yasuteru Shigeta