#include <math.h>#include <stdio.h>#include <stdlib.h>#include "descriptors.h"Go to the source code of this file.
Functions | |
| float | score_pocket (s_desc *pdesc) |
| float | drug_score_pocket (s_desc *pdesc) |
| float drug_score_pocket | ( | s_desc * | pdesc | ) |
## FUNCTION: drug_score_pocket
## SPECIFICATION: Set a drug score to a given pocket. The current scoring function has been determined using a logistic regression based on an analysis of pocket descriptors.
## PARAMETRES: @ s_desc *pdesc: The pocket descriptors
## RETURN: float: The score
Definition at line 277 of file pscoring.c.
References s_desc::hydrophobicity_score, s_desc::mean_loc_hyd_dens_norm, and s_desc::polarity_score_norm.
Referenced by set_pockets_descriptors().
00278 { 00279 /* 00280 float b10=-5.088898; 00281 float b11=6.367213; 00282 float b20=-2.294515; 00283 float b21=0.047952857; 00284 float b30=-2.140685; 00285 float b31=2.362326 ; 00286 float b0=-6.040274; 00287 float b1= 5.076534 ; 00288 float b2= 4.9172461; 00289 float b3= 3.300904; 00290 */ 00291 00292 float score ; 00293 float l1,l2,l3; 00294 float b10=-5.140959; 00295 float b11=6.579424; 00296 float b20=-2.668468; 00297 float b21=0.05581948; 00298 float b30=-2.445236; 00299 float b31=2.762473 ; 00300 float b0=-6.238031; 00301 float b1= 4.592376 ; 00302 float b2= 5.717858; 00303 float b3= 3.985070; 00304 l1=exp(b10+b11*(float)pdesc->mean_loc_hyd_dens_norm)/(1.0+exp(b10+b11*(float)pdesc->mean_loc_hyd_dens_norm)); 00305 l2=exp(b20+b21*(float)pdesc->hydrophobicity_score)/(1.0+exp(b20+b21*(float)pdesc->hydrophobicity_score)); 00306 l3=exp(b30+b31*(float)pdesc->polarity_score_norm)/(1.0+exp(b30+b31*(float)pdesc->polarity_score_norm)); 00307 00308 score=exp(b0+b1*l1+b2*l2+b3*l3)/(1.0+exp(b0+b1*l1+b2*l2+b3*l3)); 00309 00310 /*fprintf(stdout,"drug score %.3f %.3f %.3f %.3f %.3f %.3f %.3f\n",pdesc->mean_loc_hyd_dens_norm,pdesc->hydrophobicity_score, pdesc->polarity_score_norm,l1,l2,l3,score);*/ 00311 return score ; 00312 }
| float score_pocket | ( | s_desc * | pdesc | ) |
## FUNCTION: score_pocket2
## SPECIFICATION: Set a score to a given pocket. The current scoring function has been determined using a logistic regression based on an analysis of pocket descriptors.
## PARAMETRES: @ s_pocket *pocket: The pocket
## RETURN: float: The score
Data to use for mean-center normalization step: N = 2 MEAN SD nas_norm 0.183 0.243 apol_asprop_norm 0.402 0.259 mean_loc_hd_norm 0.334 0.261 polarity_score 7.193 4.197 polarity_score_norm 0.291 0.242 as_density 5.194 1.707 as_density_norm 0.387 0.252
Definition at line 74 of file pscoring.c.
References s_desc::as_density, s_desc::mean_loc_hyd_dens_norm, s_desc::nas_norm, s_desc::polarity_score, and s_desc::prop_asapol_norm.
Referenced by set_pockets_descriptors().
00075 { 00076 float score ; 00077 00078 /** 00079 * Data to use for mean-center normalization step: N = 2 00080 * MEAN SD 00081 * nas_norm 0.183 0.243 00082 * apol_asprop_norm 0.402 0.259 00083 * mean_loc_hd_norm 0.334 0.261 00084 * polarity_score 7.193 4.197 00085 * polarity_score_norm 0.291 0.242 00086 * as_density 5.194 1.707 00087 * as_density_norm 0.387 0.252 00088 * 00089 */ 00090 00091 /* 00092 Using m 3.0 M 6.0 D 1.73 i 25 we have for the training set this PLS model 00093 having 4 components 00094 00095 CURRENT !!!!!!!!!!!!!!!!! SCORING 1 00096 */ 00097 /* 00098 Perf: 00099 Scoring function 1: 00100 CPP OVL 00101 Data T1/T3 | T1/T3 00102 00103 Train : 62/86 - 65/89 00104 PP holo : 79/92 - 79/90 00105 PP apo : 69/90 00106 Cheng : 70/85 - 70/100 00107 Gold : 69/90 - 71/90 00108 */ 00109 00110 00111 score = 00112 -1.50335 00113 +30.27950 * (float)pdesc->nas_norm 00114 -3.40435 * (float)pdesc->prop_asapol_norm 00115 +11.04704 * (float)pdesc->mean_loc_hyd_dens_norm 00116 +1.18610 * (float)pdesc->polarity_score 00117 -2.01214 * (float)pdesc->as_density ; 00118 00119 score = 00120 -0.65784 00121 +29.78270 * (float)pdesc->nas_norm 00122 -4.06632 * (float)pdesc->prop_asapol_norm 00123 +11.72346 * (float)pdesc->mean_loc_hyd_dens_norm 00124 +1.16349 * (float)pdesc->polarity_score 00125 -2.06835 * (float)pdesc->as_density ; 00126 00127 00128 /* 00129 Using m 3.0 M 6.0 D 1mean_loc_hyd_dens_norm.73 i 25 n 2 we have for the training set this PLS model 00130 having 4 components 00131 00132 SCORING 2 00133 */ 00134 /* 00135 Perf: 00136 Scoring function 1: 00137 CPP OVL 00138 Data T1/T3 | T1/T3 00139 00140 Train : 62/86 - 65/89 00141 PP holo : 79/92 - 79/90 00142 PP apo : 69/90 00143 Cheng : 70/85 - 70/100 00144 Gold : 69/91 - 71/90 00145 */ 00146 00147 /* 00148 score = 00149 -0.65784 00150 +29.78270 * (float)pdesc->nas_norm 00151 -4.06632 * (float)pdesc->prop_asapol_norm 00152 +11.72346 * (float)pdesc->mean_loc_hyd_dens_norm 00153 +1.16349 * (float)pdesc->polarity_score 00154 -2.06835 * (float)pdesc->as_density ; 00155 */ 00156 /* 00157 Using m 3.0 M 6.0 D 1mean_loc_hyd_dens_norm.73 i 25 n 3 we have for the training set this PLS model 00158 having 4 components 00159 00160 SCORING 3 00161 */ 00162 /* 00163 Perf: 00164 Scoring function 1: 00165 CPP OVL 00166 Data T1/T3 | T1/T3 00167 00168 Train : 59/84 - 64/89 00169 PP holo : 79/94 - 81/94 00170 PP apo : 69/90 00171 Cheng : 70/85 - 75/100 00172 Gold : 71/91 - 72/89 00173 */ 00174 00175 /* 00176 score = 00177 -1.48906 00178 +29.54059 * (float)pdesc->nas_norm 00179 +10.73666 * (float)pdesc->mean_loc_hyd_dens_norm 00180 -3.30562 * (float)pdesc->prop_asapol_norm 00181 +1.15711 * (float)pdesc->polarity_score 00182 -1.94912 * (float)pdesc->as_density ; 00183 */ 00184 00185 /* ON GOLD 00186 Using m 3.0 M 6.0 D 1mean_loc_hyd_dens_norm.73 i 25 n 2 we have for the training set this PLS model 00187 having 4 components 00188 00189 SCORING 4 00190 */ 00191 /* 00192 Perf: 00193 Scoring function 1: 00194 CPP OVL 00195 Data T1/T3 | T1/T3 00196 00197 Train : 59/84 - 64/89 00198 PP holo : 79/94 - 81/94 00199 PP apo : 71/90 00200 Cheng : 70/85 - 75/100 00201 Gold : 69/91 - 71/90 00202 */ 00203 00204 /* 00205 score = 00206 -1.29456 00207 +33.45117 * (float)pdesc->nas_norm 00208 +17.78868 * (float)pdesc->mean_loc_hyd_dens_norm 00209 -5.23046 * (float)pdesc->prop_asapol_norm 00210 +1.07977 * (float)pdesc->polarity_score 00211 -2.00073 * (float)pdesc->as_density ; 00212 */ 00213 00214 /* ON GOLD 00215 Using m 3.0 M 6.0 D 1mean_loc_hyd_dens_norm.73 i 25 n 3 we have for the training set this PLS model 00216 having 4 components 00217 00218 SCORING 5 00219 */ 00220 00221 /* 00222 Perf: 00223 Scoring function 1: 00224 CPP OVL 00225 Data T1/T3 | T1/T3 00226 00227 Train : 62/86 - 65/89 00228 PP holo : 79/90 - 79/88 00229 PP apo : 67/90 00230 Cheng : 70/85 - 70/100 00231 Gold : 70/91 - 71/90 00232 */ 00233 /* 00234 00235 score = 00236 -2.29256 00237 +33.86433 * (float)pdesc->nas_norm 00238 +17.55332 * (float)pdesc->mean_loc_hyd_dens_norm 00239 -4.90910 * (float)pdesc->prop_asapol_norm 00240 +1.11252 * (float)pdesc->polarity_score 00241 -1.88681 * (float)pdesc->as_density; 00242 */ 00243 00244 /* 00245 score = 00246 -0.04719 00247 +27.28918 * (float)pdesc->nas_norm 00248 -3.28306 * (float)pdesc->prop_asapol_norm 00249 +11.24130 * (float)pdesc->mean_loc_hyd_dens_norm 00250 +1.24804 * (float)pdesc->polarity_score 00251 -2.63044 * (float)pdesc->as_density 00252 +5.42051 * (float)pdesc->as_max_dst_norm ; 00253 */ 00254 00255 00256 00257 return score ; 00258 }
1.5.6