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Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation.

Autor: Hanson RM; Department of Chemistry , St. Olaf College , 1520 St. Olaf Avenue , Northfield , Minnesota 55057 , United States., Musacchio S; Department of Chemistry , St. Olaf College , 1520 St. Olaf Avenue , Northfield , Minnesota 55057 , United States., Mayfield JW; NextMove Software Ltd , Unit 23, Cambridge Science Park , Cambridge , CB4 0EY , United Kingdom., Vainio MJ; Varian Medical Systems Finland Oy , Paciuksenkatu 21 , Helsinki 00270 , Finland., Yerin A; Moscow Department , Advanced Chemistry Development , 6 Akademika Bakuleva Street , Moscow 117513 , Russia., Redkin D; Moscow Department , Advanced Chemistry Development , 6 Akademika Bakuleva Street , Moscow 117513 , Russia.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2018 Sep 24; Vol. 58 (9), pp. 1755-1765. Date of Electronic Publication: 2018 Aug 17.

Scaffold hopping by fragment replacement.

Autor: Vainio MJ; Discovery Sciences Chemistry Innovation Centre, AstraZeneca R&D , Pepparedsleden 1, 43186 Mölndal, Sweden. mikko.vainio@abo.fi, Kogej T, Raubacher F, Sadowski J

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2013 Jul 22; Vol. 53 (7), pp. 1825-35. Date of Electronic Publication: 2013 Jul 11.

Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors.

Autor: Gupta S; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar-160 062, Punjab, India phone: 0091-172-2214682-2019, fax: 0091-172-2214692;, Fallarero A; Department of Biosciences, Biocity, Åbo Akademi University, Artillerigatan 6A, FI 20520, Turku, Finland., Vainio MJ; Department of Biosciences, Biocity, Åbo Akademi University, Artillerigatan 6A, FI 20520, Turku, Finland., Saravanan P; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar-160 062, Punjab, India phone: 0091-172-2214682-2019, fax: 0091-172-2214692;, Santeri Puranen J; Department of Biosciences, Biocity, Åbo Akademi University, Artillerigatan 6A, FI 20520, Turku, Finland., Järvinen P; Division of Pharmaceutical Biology, Faculty of Pharmacy, University of Helsinki, Viikinkaari 5E, P.O. Box 56, FI-00014, Helsinki, Finland., Johnson MS; Department of Biosciences, Biocity, Åbo Akademi University, Artillerigatan 6A, FI 20520, Turku, Finland., Vuorela PM; Department of Biosciences, Biocity, Åbo Akademi University, Artillerigatan 6A, FI 20520, Turku, Finland., Mohan CG; Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar-160 062, Punjab, India phone: 0091-172-2214682-2019, fax: 0091-172-2214692;. cgopimohan@yahoo.com, cmohan@niper.ac.in.

Publikováno v: Molecular informatics [Mol Inform] 2011 Aug; Vol. 30 (8), pp. 689-706. Date of Electronic Publication: 2011 Aug 04.

The binding of synthetic retinoids to lipocalin beta-lactoglobulins.

Autor: Riihimäki-Lampén LH; Division of Pharmaceutical Biology, Faculty of Pharmacy, University of Helsinki, P.O. Box 56 (Viikinkaari 5 E), FI-00014 University of Helsinki, Finland., Vainio MJ, Vahermo M, Pohjala LL, Heikura JM, Valkonen KH, Virtanen VT, Yli-Kauhaluoma JT, Vuorela PM

Publikováno v: Journal of medicinal chemistry [J Med Chem] 2010 Jan 14; Vol. 53 (1), pp. 514-8.