Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators
暂无分享,去创建一个
Gisbert Schneider | Francesca Grisoni | Lukas Friedrich | Daniel Merk | G. Schneider | F. Grisoni | D. Merk | Lukas Friedrich
[1] G. Schneider,et al. Counting on Natural Products for Drug Design , 2016 .
[2] J. Kirchmair,et al. Data Resources for the Computer-Guided Discovery of Bioactive Natural Products , 2017, J. Chem. Inf. Model..
[3] Gisbert Schneider,et al. Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design. , 2018, MedChemComm.
[4] David Weininger,et al. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..
[5] Simon Saubern,et al. New aryl/heteroaryl CN bond cross-coupling reactions via arylboronic acid/cupric acetate arylation , 1998 .
[6] Petra Schneider,et al. De Novo Design at the Edge of Chaos. , 2016, Journal of medicinal chemistry.
[7] Petra Schneider,et al. Privileged Structures Revisited , 2017, Angewandte Chemie.
[8] Thorsten Meinl,et al. KNIME - the Konstanz information miner: version 2.0 and beyond , 2009, SKDD.
[9] J. Gasteiger,et al. ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .
[10] Gisbert Schneider,et al. Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics. , 2018, Journal of medicinal chemistry.
[11] Gisbert Schneider,et al. De Novo Design of Bioactive Small Molecules by Artificial Intelligence , 2018, Molecular informatics.
[12] Makoto Inoue,et al. Identification of a naturally occurring rexinoid, honokiol, that activates the retinoid X receptor. , 2010, Journal of natural products.
[13] Lucia Altucci,et al. Design of selective nuclear receptor modulators: RAR and RXR as a case study , 2007, Nature Reviews Drug Discovery.
[14] Belén Vaz,et al. Advances in drug design with RXR modulators , 2012, Expert opinion on drug discovery.
[15] Petra Schneider,et al. Generative Recurrent Networks for De Novo Drug Design , 2017, Molecular informatics.
[16] Petra Schneider,et al. Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus , 2014, Proceedings of the National Academy of Sciences.
[17] Peter Willett,et al. Combination Rules for Group Fusion in Similarity‐Based Virtual Screening , 2010, Molecular informatics.
[18] Li Li,et al. Structure basis of bigelovin as a selective RXR agonist with a distinct binding mode. , 2011, Journal of molecular biology.
[19] Ewgenij Proschak,et al. Nonacidic Farnesoid X Receptor Modulators. , 2017, Journal of medicinal chemistry.
[20] Gerd Geisslinger,et al. A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis. , 2017, Journal of medicinal chemistry.
[21] Simon Saubern,et al. New Aryl/Heteroaryl C—N Bond Cross-Coupling Reactions via Arylboronic Acid/Cupric Acetate Arylation. , 1998 .
[22] R. Venkataraghavan,et al. Atom pairs as molecular features in structure-activity studies: definition and applications , 1985, J. Chem. Inf. Comput. Sci..
[23] Darrell R. Abernethy,et al. International Union of Pharmacology: Approaches to the Nomenclature of Voltage-Gated Ion Channels , 2003, Pharmacological Reviews.
[24] Peter Ertl,et al. Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries , 2008, J. Chem. Inf. Model..
[25] John Buckingham,et al. Dictionary of natural products , 2014 .
[26] Petra Schneider,et al. Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules , 2013, Molecular informatics.
[27] Gregor Eichele,et al. International Union of Pharmacology. LXIII. Retinoid X Receptors , 2006, Pharmacological Reviews.
[28] H. L. Morgan. The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service. , 1965 .
[29] Roberto Todeschini,et al. Matrix‐based Molecular Descriptors for Prospective Virtual Compound Screening , 2017, Molecular informatics.
[30] B. Spiegelman,et al. International Union of Pharmacology. LXI. Peroxisome Proliferator-Activated Receptors , 2006, Pharmacological Reviews.
[31] Gisbert Schneider,et al. De novo Drug Design – Ye olde Scoring Problem Revisited , 2017, Molecular informatics.
[32] Makoto Inoue,et al. Identification of a naturally occurring retinoid X receptor agonist from Brazilian green propolis. , 2014, Biochimica et biophysica acta.
[33] Gisbert Schneider,et al. Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity , 2018, Communications Chemistry.
[34] Markus Hartenfeller,et al. De novo drug design. , 2010, Methods in molecular biology.
[35] Thomas A. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 , 1996, J. Comput. Chem..
[36] Ewgenij Proschak,et al. Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery. , 2017, Journal of medicinal chemistry.