Network pharmacology: a crucial approach in traditional Chinese medicine research
Yiyan Zhai, Liu Liu, Fanqin Zhang et al. · Chinese Medicine · 2025 · Review
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Computational Theory and Mathematics
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Reinvent 4: Modern AI–driven generative molecule design
Hannes H. Loeffler, Jiazhen He, Alessandro Tibo et al. · Journal of Cheminformatics · 2024
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SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina
Marine Bugnon, Ute F Röhrig, Mathilde Goullieux et al. · Nucleic Acids Research · 2024
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DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
Wei Lu, Jixian Zhang, Weifeng Huang et al. · Nature Communications · 2024
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The ACPYPE web server for small-molecule MD topology generation
Luciano Kagami, Alan Wilter, Adrian Diaz et al. · Bioinformatics · 2023
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Predicting locations of cryptic pockets from single protein structures using the PocketMiner graph neural network
Artur Meller, Michael Ward, Jonathan Borowsky et al. · Nature Communications · 2023
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Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments
Júlia Dulsat, Blanca López-Nieto, Roger Estrada-Tejedor et al. · Molecules · 2023 · Review
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A Guide to In Silico Drug Design
Yiqun Chang, Bryson A. Hawkins, Jonathan J. Du et al. · Pharmaceutics · 2022 · Review
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Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery
Felix Wong, Aarti Krishnan, Erica J Zheng et al. · Molecular Systems Biology · 2022
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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov et al. · Journal of the American Chemical Society · 2022
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ProLIF: a library to encode molecular interactions as fingerprints
Cédric Bouysset, Sébastien Fiorucci · Journal of Cheminformatics · 2021
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Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions
Sezen Vatansever, Avner Schlessinger, Daniel Wacker et al. · Medicinal Research Reviews · 2020 · Review
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Virtual Screening of Natural Products against Type II Transmembrane Serine Protease (TMPRSS2), the Priming Agent of Coronavirus 2 (SARS-CoV-2)
Noor Rahman, Zarrin Basharat, Muhammad Yousuf et al. · Molecules · 2020
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Network-based machine learning in colorectal and bladder organoid models predicts anti-cancer drug efficacy in patients
JungHo Kong, Heetak Lee, Donghyo Kim et al. · Nature Communications · 2020
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Structure-Based Virtual Screening: From Classical to Artificial Intelligence
Eduardo Habib Bechelane Maia, Letícia Cristina Assis, Tiago Alves de Oliveira et al. · Frontiers in Chemistry · 2020 · Review
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DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representations
Ahmet Sureyya Rifaioglu, Esra Nalbat, Volkan Atalay et al. · Chemical Science · 2020
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Open Targets Platform: supporting systematic drug–target identification and prioritisation
David Ochoa, Andrew Hercules, Miguel Carmona et al. · Nucleic Acids Research · 2020
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Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations
Mohamed Hagar, Hoda A. Ahmed, Ghadah Aljohani et al. · International Journal of Molecular Sciences · 2020
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Editorial: In silico Methods for Drug Design and Discovery
Simone Brogi, Teodorico Castro Ramalho, Kamil Kuca et al. · Frontiers in Chemistry · 2020
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State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis
Igor V. Tetko, Pavel Karpov, Ruud Van Deursen et al. · Nature Communications · 2020
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