Pharmacophore features for machine learning in pharmaceutical virtual screening

[1] Ballester PJ(2007)Ultrafast shape recognition to search compound databases for similar molecular shapes J Comput Chem 28 1711-1723

[2] Richards WG(2007)Toward high throughput 3D virtual screening using spherical harmonic surface representations J Chem Inf Model 47 1787-1796

[3] Mavridis L(2010)Molecular shape and medicinal chemistry: a perspective J Med Chem 53 3862-3886

[4] Hudson BD(2009)ShaEP: molecular overlay based on shape and electrostatic potential J Chem Inf Model 49 492-502

[5] Ritchie DW(2011)SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening J Chem Inf Model 51 2372-2385

[6] Nicholls A(2007)Comparison of shape-matching and docking as virtual screening tools J Med Chem 50 74-82

[7] McGaughey GB(2013)Enhancing molecular shape comparison by weighted Gaussian functions J Chem Inf Model 53 1967-1978

[8] Sheridan RP(1996)A fast method of molecular shape comparison: a simple application of a Gaussian description of molecular shape J Comput Chem 17 1653-1666

[9] Good AC(2016)ROCS-derived features for virtual screening J Comput Aided Mol Des 30 609-617

[10] Warren G(2009)Machine learning in virtual screening Comb Chem High Throughput Screen 12 332-343

[1] Ballester PJ(2007)Ultrafast shape recognition to search compound databases for similar molecular shapes J Comput Chem 28 1711-1723

[2] Richards WG(2007)Toward high throughput 3D virtual screening using spherical harmonic surface representations J Chem Inf Model 47 1787-1796

[3] Mavridis L(2010)Molecular shape and medicinal chemistry: a perspective J Med Chem 53 3862-3886

[4] Hudson BD(2009)ShaEP: molecular overlay based on shape and electrostatic potential J Chem Inf Model 49 492-502

[5] Ritchie DW(2011)SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening J Chem Inf Model 51 2372-2385

[6] Nicholls A(2007)Comparison of shape-matching and docking as virtual screening tools J Med Chem 50 74-82

[7] McGaughey GB(2013)Enhancing molecular shape comparison by weighted Gaussian functions J Chem Inf Model 53 1967-1978

[8] Sheridan RP(1996)A fast method of molecular shape comparison: a simple application of a Gaussian description of molecular shape J Comput Chem 17 1653-1666

[9] Good AC(2016)ROCS-derived features for virtual screening J Comput Aided Mol Des 30 609-617

[10] Warren G(2009)Machine learning in virtual screening Comb Chem High Throughput Screen 12 332-343