Biblio
Found 17 results
Filters: Author is Caflisch, A. and Keyword is Ligands [Clear All Filters]
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2017. Discovery of BAZ2A bromodomain ligands. European Journal of Medicinal Chemistry. 139:564-572.
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2016. Derivatives of 3-amino-2-methylpyridine as BAZ2B bromodomain ligands: In silico discovery and in crystallo validation. Journal of Medicinal Chemistry. 59(21):9919-9927.
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2016. Fragment-based in silico screening of bromodomain ligands. Drug Discovery Today. Technologies. 19:81-90.
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2016. The "gatekeeper" residue influences the mode of binding of acetyl indoles to bromodomains. Journal of Medicinal Chemistry. 59(7):3087-3097.
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2016. Protein structural memory influences ligand binding mode(s) and unbinding rates. Journal of Chemical Theory and Computation. 12(3):1393-1399.
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2016. Twenty crystal structures of bromodomain and PHD finger containing protein 1 (BRPF1)/ligand complexes reveal conserved binding motifs and rare interactions. Journal of Medicinal Chemistry. 59(11):5555-5561.
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2008. Fragment-based de novo ligand design by multiobjective evolutionary optimization. Journal of Chemical Information and Modeling. 48(3):679-690.
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2006. Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. Journal of Medicinal Chemistry. 49(25):7384-7392.
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2004. Automated docking of highly flexible ligands by genetic algorithms: A critical assessment. Journal of Computational Chemistry. 25(3):412-422.
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2001. Efficient electrostatic solvation model for protein-fragment docking. Proteins: Structure, Function, and Bioinformatics. 42(2):256-268.
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2001. An evolutionary approach for structure-based design of natural and non-natural peptidic ligands. Combinatorial Chemistry & High Throughput Screening. 4(8):661-673.
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2001. Fragment-based flexible ligand docking by evolutionary optimization. Biological Chemistry. 382(9):1365-1372.
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2001. Hydrophobicity and functionality maps of farnesyltransferase. Journal of Molecular Graphics and Modelling. 19(3-4):307-317.
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1999. Computational ligand design. Combinatorial Chemistry & High Throughput Screening. 2(2):91-104.
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1999. Exhaustive docking of molecular fragments with electrostatic solvation. Proteins: Structure, Function, and Bioinformatics. 37(1):88-105.
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1996. Computational combinatorial ligand design: application to human α-thrombin. Journal of Computer-Aided Molecular Design. 10(5):372-396.
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1993. Multiple copy simultaneous search and construction of ligands in binding sites: Application to inhibitors of HIV-1 aspartic proteinase. Journal of Medicinal Chemistry. 36(15):2142-2167.