Research graph
References from Flexible Analog Search with Kernel PCA Embedded Molecule Vectors. Local targets link to admitted publications; unresolved targets remain external evidence.
Free Wilson analysis. Theory, applications and its relationship to Hansch analysis
1988 · External reference
p-σ-π Analysis. A method for the correlation of biological activity and chemical structure
10.1021/ja01062a035 · 1964 · External reference
Utilization of operational schemes for analog synthesis in drug design
10.1021/jm00280a002 · 1972 · External reference
Interdependence between physical parameters and selection of substituent groups for correlation studies
10.1021/jm00290a004 · 1971 · External reference
ADMET rules of thumb II: a comparison of the effects of common substituents on a range of ADMET parameters
10.1016/j.bmc.2009.07.002 · 2009 · External reference
Extraction of tacit knowledge from large ADME data sets via pairwise analysis
10.1016/j.bmc.2011.05.003 · 2011 · External reference
Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure
10.1021/jm0605233 · 2006 · External reference
10.1002/anie.201303207
10.1002/anie.201303207 · External reference
10.1021/ci0100806
10.1021/ci0100806 · External reference
Chemical substitutions that introduce activity cliffs across different compound classes and biological targets
10.1021/ci1001845 · 2010 · External reference
MMP-cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs
10.1021/ci3001138 · 2012 · External reference
Molecular transformations as a way of finding and exploiting consistent local QSAR
10.1021/ci0503208 · 2006 · External reference
Rationalizing lead optimization by associating quantitative relevance with molecular structure modification
10.1021/ci9000426 · 2009 · External reference
Statistical analysis of the effects of common chemical substituents on ligand potency
10.1021/jm070838y · 2008 · External reference
Drug Guru: a computer software program for drug design using medicinal chemistry rules
10.1016/j.bmc.2006.06.024 · 2006 · External reference
A database of historically-observed chemical replacements
10.1021/ci600395u · 2007 · External reference
Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets
10.1021/ci900450m · 2010 · External reference
Matched molecular pairs as a medicinal chemistry tool: miniperspective
10.1021/jm200452d · 2011 · External reference
Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity
10.1021/ci100258p · 2010 · External reference
Unresolved reference
External reference
10.1162/089976698300017467
10.1162/089976698300017467 · External reference
10.1093/nar/gkj067
10.1093/nar/gkj067 · External reference
10.1093/nar/gkp896
10.1093/nar/gkp896 · External reference
Large-scale similarity search profiling of ChEMBL compound data sets
10.1021/ci200199u · 2011 · External reference
Activity-relevant similarity values for fingerprints and implications for similarity searching
2016 · External reference
Structural pairwise comparisons of HLM stability of phenyl derivatives: introduction of the Pfizer metabolism index (PMI) and metabolism-lipophilicity efficiency (MLE)
10.1007/s10822-008-9242-3 · 2009 · External reference
Unresolved reference
2015 · External reference
Molecular graph convolutions: moving beyond fingerprints
10.1007/s10822-016-9938-8 · 2016 · External reference
