SwissBioisostere: a database of molecular replacements for ligand design
暂无分享,去创建一个
Olivier Michielin | Matthias Wirth | Vincent Zoete | Wolfgang H. B. Sauer | V. Zoete | O. Michielin | M. Wirth
[1] C. Thornber,et al. Isosterism and molecular modification in drug design , 1979 .
[2] I. Langmuir. The Structure of Atoms and the Octet Theory of Valence. , 1919, Proceedings of the National Academy of Sciences of the United States of America.
[3] G. Hong,et al. Nucleic Acids Research , 2015, Nucleic Acids Research.
[4] Andrew G. Leach,et al. Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure. , 2006, Journal of medicinal chemistry.
[5] Visakan Kadirkamanathan,et al. Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity , 2010, J. Chem. Inf. Model..
[6] M. Gilson,et al. Public domain databases for medicinal chemistry. , 2012, Journal of medicinal chemistry.
[7] A. Ghose,et al. Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods , 1998 .
[8] Daniel J. Warner,et al. WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry , 2010, J. Cheminformatics.
[9] Aurélien Grosdidier,et al. SwissDock, a protein-small molecule docking web service based on EADock DSS , 2011, Nucleic Acids Res..
[10] L. M. Lima,et al. Bioisosterism: a useful strategy for molecular modification and drug design. , 2005, Current medicinal chemistry.
[11] Egon L. Willighagen,et al. The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics , 2003, J. Chem. Inf. Comput. Sci..
[12] E. LaVoie,et al. Bioisosterism: A Rational Approach in Drug Design. , 1996, Chemical reviews.
[13] G. Bemis,et al. The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.
[14] Daniel J. Warner,et al. Matched molecular pairs as a medicinal chemistry tool. , 2011, Journal of medicinal chemistry.
[15] Johann Gasteiger,et al. A new model for calculating atomic charges in molecules , 1978 .
[16] Jameed Hussain,et al. Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets , 2010, J. Chem. Inf. Model..
[17] Peter Gedeck,et al. Calculation of Intersubstituent Similarity Using R-Group Descriptors , 2003, J. Chem. Inf. Comput. Sci..
[18] N. Meanwell. Synopsis of some recent tactical application of bioisosteres in drug design. , 2011, Journal of medicinal chemistry.
[19] John P. Overington,et al. ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..
[20] Charles C. Persinger,et al. How to improve R&D productivity: the pharmaceutical industry's grand challenge , 2010, Nature Reviews Drug Discovery.
[21] A. Ghose,et al. Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions , 1988 .
[22] Gordon M. Crippen,et al. Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions , 1987, J. Chem. Inf. Comput. Sci..