Milestones in cheminformatics by Karina Martinez-Mayorga, José L. Medina-Franco

“…Journal of Cheminformatics…”
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TICTAC: target illumination clinical trial analytics with cheminformatics by Jeremiah I. Abok, Jeremy S. Edwards, Jeremy J. Yang

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Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase by Sonam Gaba, Salma Jamal, Open Source Drug Discovery Consortium, Vinod Scaria

“…We show that a combined approach of machine learning and other cheminformatics approaches such as substructure comparison and molecular docking is efficient to prioritise molecules from large molecular datasets.…”
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Theoretical–Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates by Edgar Daniel Moyers-Montoya, María Jazmín Castañeda-Muñoz, Daniel Márquez-Olivas, René Miranda-Ruvalcaba, Carlos Alberto Martínez-Pérez, Perla E. García-Casillas, Wilber Montejo-López, María Inés Nicolás-Vázquez, René Gerardo Escobedo-González

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Regional Explanations and Diverse Molecular Representations in Cheminformatics: A Comparative Study by Xin Wang, Amanda S. Barnard, Sichao Li

“…In cheminformatics, the explainability of machine learning models is important for interpreting complex chemical data, deriving new chemical insights, and building trust in predictive models. …”
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Fifteen years of ChEMBL and its role in cheminformatics and drug discovery by Barbara Zdrazil

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Inverse link prediction with graph convolutional networks for knowledge-preserving sparsification in cheminformatics by Elnaz Bangian Tabrizi, Mehrdad Jalali, Mahboobeh Houshmand

“…Abstract Large-scale cheminformatics datasets, such as those used in drug discovery and materials science, are often represented as dense similarity graphs; however, their complexity hinders scalable analysis and interpretability. …”
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New derivatives of sulfonylhydrazone as potential antitumor agents: Design, synthesis and cheminformatics evaluation by Sabbah Dima A., Al-Azaideh Bara’a A., Talib Wamidh H., Hajjo Rima, Sweidan Kamal, Al-Zuheiri Aya M., Sheikha Ghassan Abu, Shraim Sawsan

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Three pillars for ensuring public access and integrity of chemical databases powering cheminformatics by Antony J. Williams, Ann M. Richard

“…Journal of Cheminformatics…”
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The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation by Christoph Steinbeck

“…Journal of Cheminformatics…”
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Integrating pharmacogenomics and cheminformatics with diverse disease phenotypes for cell type-guided drug discovery by Arda Halu, Sarvesh Chelvanambi, Julius L. Decano, Joan T. Matamalas, Mary Whelan, Takaharu Asano, Namitra Kalicharran, Sasha A. Singh, Joseph Loscalzo, Masanori Aikawa

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Correction: Inverse link prediction with graph convolutional networks for knowledge-preserving sparsification in cheminformatics by Elnaz Bangian Tabrizi, Mehrdad Jalali, Mahboobeh Houshmand

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Cheminformatics-aided discovery of potential allosteric site modulators of ubiquitin-specific protease 7 by Olayinka Abraham Ojedele, Haruna Isiyaku Umar, Soukayna baammi, Amira Metouekel, Atrsaw Asrat Mengistie, Yousef A. Bin Jardan, Gamal A. Shazly, Omoboyede Victor

“…In this study, molecular modeling techniques and cheminformatics approaches were employed to unravel the potential of eighty compounds to serve as its allosteric site modulators. …”
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Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB by Rahul D. Jawarkar, Suraj N. Mali, Rahul G. Ingle, Sami A. Al-Hussain, Aamal A. Al-Mutairi, Prashant Deshmukh, Magdi E.A. Zaki

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Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry by Adedapo Olosunde, Xiche Hu

“…Cheminformatics analysis revealed distinct physicochemical profiles for each inhibitor class: covalent inhibitors tend to exhibit higher hydrogen bonding capacity and sp³ character, while non-covalent inhibitors are enriched in aromatic rings and exhibit greater aromaticity and lipophilicity. …”
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Unveiling the Anticancer Potential of Formylbenzyl-N,N-Dimethylmethanaminium-Based Ionic Liquids via Cheminformatics Approaches by null Sonaxi, Anshul Singh, Mozhgan Afshari, Ravi Tomar

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Cheminformatics-based design and biomedical applications of a new Hydroxyphenylcalix[4] resorcinarene as anti-cancer agent by S. F. Alshahateet, R. M. Altarawneh, S. A. Al-Trawneh, Y. M. Al-Saraireh, W. M. Al-Tawarh, K. R. Abuawad, Y. M. Abuhalaweh, M. Zerrouk, A. Ait Mansour, R. Salghi, B. Hammouti, M. Merzouki, R. Sabbahi, L. Rhazi, Mohammed M. Alanazi, K. Azzaoui

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Profiling and cheminformatics bioprospection of curcurbitacin I and momordin Ic from Momordica balsamina on α-amylase and α-glucosidase by Viruska Jaichand, Adedayo Ayodeji Lanrewaju, Himansu Baijnath, Saheed Sabiu, Viresh Mohanlall

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Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1 by Mahmudul Hasan, Md. Ifteker Hossain, Noimul Hasan Siddiquee, Ezaz Ahmed, Md Walid Hossain Talukder, Md Rahamatolla, Tasrin Nahar, Popy Rani Paul, Mahmudul Hassan Suhag, Monir Uzzaman

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Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1. by Mahmudul Hasan, Md Ifteker Hossain, Noimul Hasan Siddiquee, Ezaz Ahmed, Md Walid Hossain Talukder, Md Rahamatolla, Tasrin Nahar, Popy Rani Paul, Mahmudul Hassan Suhag, Monir Uzzaman

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