About: Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

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scientific article published on 27 September 2007

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована у вересні 2007 (uk) article scientifique publié en 2007 (fr) im September 2007 veröffentlichter wissenschaftlicher Artikel (de) scientific article published on 27 September 2007 (en) artículu científicu espublizáu en setiembre de 2007 (ast)
publication date	wds:Q81360455-BB806DAA-5A96-4A3F-BB0E-A419DA0049F9
publication date	2007-09-27 00:00:00Z (xsd:dateTime)
exact match	wds:Q81360455-6F010EDC-18E9-499D-ABD8-076506FB5CB8
exact match	https://scigraph.springernature.com/pub.10.1007/s10822-007-9133-z
cites work	wds:Q81360455-E0791B73-1131-4200-BC33-5EDEE46A68D9
cites work	pK a Prediction for Organic Acids and Bases
author name string	wds:Q81360455-3919B515-A9C6-4360-941E-E58945028FE9 wds:Q81360455-7FA7A29C-6A52-4B3E-8BB3-DED89DE5CBD7 wds:Q81360455-80C553CA-7928-46B8-A445-B0F730945BF6 wds:Q81360455-9C027033-422F-43F3-A9E4-F7C4CB8466B3 wds:Q81360455-A0BF87BD-D6C8-4F92-8B6C-53A8AA53357B wds:Q81360455-D817B224-ADC8-4AE4-966A-0169D0FBCAE3
author name string	Jeremy R Greenwood Anuradha Cholleti John C Shelley Leah L Frye Makoto Uchimaya Mathew R Timlin
rdfs:label	Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (en) Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (nl)
skos:prefLabel	Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (en) Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (nl)
name	Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (en) Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (nl)
title	wds:Q81360455-7B296166-4D88-42FA-A865-F7195D6D5285
title	Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules (en)
page(s)	wds:Q81360455-ACBB8EAE-F5F6-4902-A246-8BCC88F2BA54
page(s)	681-691
instance of	wds:Q81360455-E1684263-2FEE-406D-8C62-7F5E2529096F
instance of	scholarly article
main subject	wds:Q81360455-2DFD288A-0979-4C67-9077-858112AAB2B8
main subject	software
PubMed ID	wds:Q81360455-3F8F2A3E-DCF2-459A-8AF7-5E86D7064476
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/17899391
PubMed ID	17899391
DBLP publication ID	wds:Q81360455-62413B39-641E-4113-BB4B-195F66F79F88
DBLP publication ID	https://dblp.org/rec/journals/jcamd/ShelleyCFGTU07
DBLP publication ID	journals/jcamd/ShelleyCFGTU07
published in	wds:Q81360455-928F4E4C-C273-4AB2-991C-A6844D7A1310
published in	Journal of Computer - Aided Molecular Design
issue	wds:Q81360455-2741B11E-6F44-44FD-8986-F747CBCD90C5
volume	wds:Q81360455-D22D5ECF-C9A2-4E81-9455-09C35AECBBA1
issue	12
volume	21
DOI	wds:Q81360455-1F363474-238E-46B1-B9CA-547EA3FF01E6
DOI	http://dx.doi.org/10.1007/S10822-007-9133-Z
DOI	10.1007/S10822-007-9133-Z
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q81360455
is cites work of	Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats. Screen of pseudopeptidic inhibitors of human sirtuins 1-3: two lead compounds with antiproliferative effects in cancer cells Structural and therapeutic insights from the species specificity and in vivo antithrombotic activity of a novel alphaIIb-specific alphaIIbbeta3 antagonist. Identification of 15d-PGJ2 as an antagonist of farnesoid X receptor: molecular modeling with biological evaluation Mechanistic insights into the allosteric modulation of opioid receptors by sodium ions Structural and bioinformatic analysis of the kiwifruit allergen Act d 11, a member of the family of ripening-related proteins Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values. Large-scale prediction and testing of drug activity on side-effect targets Docking covalent inhibitors: a parameter free approach to pose prediction and scoring. Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments Structural Basis for Molecular Recognition at Serotonin Receptors Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes Arylamino methylene bisphosphonate derivatives as bone seeking matrix metalloproteinase inhibitors. Toward a benchmarking data set able to evaluate ligand- and structure-based virtual screening using public HTS data Discovery of new inhibitors of resistant Streptococcus pneumoniae penicillin binding protein (PBP) 2x by structure-based virtual screening On the origin of fluorescence in bacteriophytochrome infrared fluorescent proteins Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies. Probing the alpha-helical structural stability of stapled p53 peptides: molecular dynamics simulations and analysis Building a virtual ligand screening pipeline using free software: a survey Identification of transmembrane domain 5 as a critical molecular determinant of menthol sensitivity in mammalian TRPA1 channels Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges. Boosting virtual screening enrichments with data fusion: coalescing hits from two-dimensional fingerprints, shape, and docking Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution. Tautomerism in large databases Macrocycle conformational sampling with MacroModel. Estimating binding affinities by docking/scoring methods using variable protonation states High-throughput screening (HTS) and hit validation to identify small molecule inhibitors with activity against NS3/4A proteases from multiple hepatitis C virus genotypes Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus Predicting pKa. Docking studies on DNA intercalators Redesign of a Fluorogenic Labeling System To Improve Surface Charge, Brightness, and Binding Kinetics for Imaging the Functional Localization of Bromodomains. Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol Structural Consequences of Chromophore Formation and Exploration of Conserved Lid Residues amongst Naturally Occurring Fluorescent Proteins Beware of docking! Multiple ligand docking by Glide: implications for virtual second-site screening Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energies Predicting and improving the membrane permeability of peptidic small molecules. Rapid context-dependent ligand desolvation in molecular docking Discovery of Staphylococcus aureus sortase A inhibitors using virtual screening and the relaxed complex scheme Computational method to identify druggable binding sites that target protein-protein interactions. The valence state combination model: a generic framework for handling tautomers and protonation states LASSBio-1829 Hydrochloride: Development of a New Orally Active N-Acylhydrazone IKK2 Inhibitor with Anti-inflammatory Properties. Drug screening strategy for human membrane proteins: from NMR protein backbone structure to in silica- and NMR-screened hits Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex.

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