相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Predicting the membrane permeability of organic fluorescent probes by the deep neural network based lipophilicity descriptor DeepFl-LogP
Kareem Soliman et al.
SCIENTIFIC REPORTS (2021)
OPERA models for predicting physicochemical properties and environmental fate endpoints
Kamel Mansouri et al.
JOURNAL OF CHEMINFORMATICS (2018)
JPlogP: an improved logP predictor trained using predicted data
Jeffrey Plante et al.
JOURNAL OF CHEMINFORMATICS (2018)
Large, chemically diverse dataset of logP measurements for benchmarking studies
Sophie Martel et al.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2013)
Freely Available Conformer Generation Methods: How Good Are They?
Jean-Paul Ebejer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Quantifying the chemical beauty of drugs
G. Richard Bickerton et al.
NATURE CHEMISTRY (2012)
Finding the sweet spot: the role of nature and nurture in medicinal chemistry
Michael M. Hann et al.
NATURE REVIEWS DRUG DISCOVERY (2012)
USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints
Adrian M. Schreyer et al.
JOURNAL OF CHEMINFORMATICS (2012)
KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
Simon Saubern et al.
MOLECULAR INFORMATICS (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
Lipophilicity in drug discovery
Michael J. Waring
EXPERT OPINION ON DRUG DISCOVERY (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of Log P Methods on More Than 96,000 Compounds
Raimund Mannhold et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2009)
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
Noel M. O'Boyle et al.
CHEMISTRY CENTRAL JOURNAL (2008)
Computation of octanol-water partition coefficients by guiding an additive model with knowledge
Tiejun Cheng et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Lead-like, drug-like or pub-like: how different are they?
Tudor I. Oprea et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
Predicting the equilibrium partitioning of organic compounds using just one linear solvation energy relationship (LSER)
KU Goss
FLUID PHASE EQUILIBRIA (2005)
The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics
C Steinbeck et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program
IV Tetko et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCs
A Pedretti et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)
Current trends in lead discovery: Are we looking for the appropriate properties?
TI Oprea
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
Substructure and whole molecule approaches for calculating log P
R Mannhold et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2001)
Drug-like properties and the causes of poor solubility and poor permeability
CA Lipinski
JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2000)
分享论文
