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PRO_LIGAND: An approach to de novo molecular design. 1. Application to the design of organic molecules
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1002/0470845015.cta005openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470125885.ch1openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470125885.ch2openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527613083.ch8openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527677016.ch4openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201700130openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pro.5560060302openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.49openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wnan.1554openalex-snapshot
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inferred← citeshttps://doi.org/10.1006/jmbi.2001.4901openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/5346_2012_22openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf00124453openalex-snapshot
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inferred← citeshttps://doi.org/10.1023/a:1008194019144openalex-snapshot
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inferred← citeshttps://doi.org/10.1023/a:1016357811882openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/nrd1799openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/17460441.2019.1615435openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bib/bbab544openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bioinformatics/15.3.243openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/nar/gkq322openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/iciscae51034.2020.9236797openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/tcbb.2010.100openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/j.1582-4934.2008.00665.xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00761.xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-020-00429-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1201/9780203911327-16openalex-snapshot
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inferred← citeshttps://doi.org/10.1201/9780203911327.pt4openalex-snapshot
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inferred← citeshttps://doi.org/10.1273/cbij.2.74openalex-snapshot
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inferred← citeshttps://doi.org/10.1360/ssc-2022-0135openalex-snapshot
Deep learning approaches for de novo drug design: an overview
inferred← citeshttps://doi.org/10.1517/17460441.2010.523697openalex-snapshot
In silico fragment-based drug design
inferred← citeshttps://doi.org/10.2174/092986712803530467openalex-snapshot
Fragment Based Drug Design: From Experimental to Computational Approaches
inferred← citeshttps://doi.org/10.2174/138161207782794220openalex-snapshot
From Drug Target to Leads-Sketching A Physicochemical Pathway for Lead Molecule Design In Silico
inferred← citeshttps://doi.org/10.2174/138955712802762284openalex-snapshot
Multi-Objective Optimization Methods in De Novo Drug Design
inferred← citeshttps://doi.org/10.2174/1568026033392606openalex-snapshot
Design of Small Molecule Libraries for NMR Screening and Other Applications in Drug Discovery
inferred← citeshttps://doi.org/10.2174/1568026614666140929115506openalex-snapshot
Revisiting De Novo Drug Design: Receptor Based Pharmacophore Screening
inferred← citeshttps://doi.org/10.2174/1874104501610010007openalex-snapshot
Computational Methods Applied to Rational Drug Design
inferred← citeshttps://doi.org/10.2174/9789815179934123010008openalex-snapshot
FBDD & De Novo Drug Design
inferred← citeshttps://doi.org/10.32657/10220/47354openalex-snapshot
Accurately accelerating drug design workflow
inferred← citeshttps://doi.org/10.3390/ijms22041676openalex-snapshot
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods
inferred← citeshttps://doi.org/10.3390/ph4050758openalex-snapshot
Prediction of Positions of Active Compounds Makes It Possible To Increase Activity in Fragment-Based Drug Development
inferred← citeshttps://doi.org/10.3390/pharmaceutics15010049openalex-snapshot
A Guide to In Silico Drug Design
inferred← citeshttps://doi.org/10.4018/978-1-5225-7326-5.ch005openalex-snapshot
Virtual Screening and Its Applications in Drug Discovery Process
inferred← citeshttps://doi.org/10.5772/54006openalex-snapshot
Use of Analytical Methods and In-silico Techniques in Public Health Research
inferred← citeshttps://doi.org/10.6084/m9.figshare.26553248openalex-snapshot
Additional file 1 of ReMODE: a deep learning-based web server for target-specific drug design
inferred← citeshttps://doi.org/10.63028/10067/2051650151162165141openalex-snapshot
Computational design of synthesizable molecules by imitating reference chemistry
inferred← citeshttps://doi.org/10.70675/2b288725z2446z48c5z833ezf53915cd324bopenalex-snapshot
Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer
inferred← citeshttps://doi.org/10.70675/c04eeb3az351fz48ddza731z6ad3d5044e23openalex-snapshot
Développement d'outils de chémoinformatique pour l'identification d'inhibiteurs de protéines kinases à partir de fragments
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