| entry |
description |
source |
| ID | identifier |
SDF |
| residue | ligand name |
SDF |
| sdf# | number in SDF |
SDF |
| number | number in table |
|
| name | docking name |
|
| netcharge | netcharge |
|
| weight | weight |
ChemDraw |
| weight2 | weight |
CDK |
| largestPiSystem | number of atoms in the largest pi system | CDK |
| acceptors | hb acceptors |
ChemDraw |
| hBondacceptors | hb acceptors |
CDK |
| donors | hb donors |
ChemDraw |
| hBondDonors | hb donors | CDK |
| tpsa | Calculation of topological polar
surface area based on fragment contributions. |
CDK |
| xlogP | Prediction of logP based on the
atom-type method called XLogP. |
CDK |
| rotatableBondsCount | The number of ratatable bonds is
given by the SMARTS specified by Daylight. |
CDK |
| lipinskifailures | number of failures of the
Lipinski's Rule of 5: Hbdonors5, Hbacceptors10, molecular weight500 Da, LogP (CLogP)5 (or MlogP4.15) |
CDK |
| apol | Sum of the atomic
polarizabilities (including implicit hydrogens). |
CDK |
| bpol | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens). | CDK |
| uPA | ki uM urokinase |
|
| PDB_uPA | PDB urokinase |
|
| A_uPA | 1=training 0=test |
~/combine2go/data/urokinase/ model7_060706/anal/ active-nodbl-A25-A28-A29.dat |
| trypsin | ki uM trypsin |
|
| PDB_trypsin | PDB trypsin |
|
| B_trypsin | 1=training 0=test |
|
| thrombin | ki uM thrombin |
|
| PDB_thrombin | PDB thrombin |
|
| 0_thrombin | ||
| C_thrombin | 1=training 0=test |
~/combine2go/data/thrombin/ model3_180506/anal2/ output-A62-A89-A90-12_1-A84-A88.dat |
| paper | paper |
|
| sum_vdw | sum of vdW interaction energies
(total vdW energy) |
anal |
| sum_elec | sum of elec interaction energies (total elec energy) | anal |
| rank_sum_elec | rank |
|
| weighted sum_elec | sum_elec * real Coeff of
corresponding model (FFD4=after variable selection LV4) |
anal*golpe |
| rank_weighted_sum_elec | ||
| 1-weighted_sum_elec | sum_elec * (1-real Coeff) of corresponding model (FFD4=after variable selection LV4) | anal*golpe |
| rank_1-weightedFFD4_sum_elec | ||
| dG_desolv_protein | desolvation energy of the protein |
UHBD |
| rank_dG_desolv_prot | ||
| dG_desolv_ligand | desolvation energy of the ligand |
UHBD |
| rank_dG_desolv_lig | ||
| dG_bind_elec | total elec energy [sumressumatom(electrostatic potential*atomic partial charge)] - dG_desolv_protein - dG_desolv_ligand | UHBD |
| rank dG bind elec | ||
| Gold.Goldscore.Fitness | GOLD or ChemScore |
GOLD |
| rank_GoldScore | ||
| RMSD | RMSD |
smart_rms |
| rank rmsd | ||
| exper | experimental deltaG calculated
of Ki |
|
| A-LV1 | predicted deltaG at LV1 |
Golpe |
| A-LV2 | predicted deltaG at LV2 | Golpe |
| A-LV3 | predicted deltaG at LV3 | Golpe |
| A-LV4 | predicted deltaG at LV4 | Golpe |
| A-LV5 | predicted deltaG at LV5 | Golpe |
| rank A-LV4 | ||
| A-abs(exper-LV4) | absolut difference of exper - LV4 |
|
| rank A-abs(exper-LV4) | ||
| A-FFD4-LV1 | predicted deltaG at LV1 after
variable selection with D-opt LV4, FFD LV4 |
Golpe |
| A-FFD4-LV2 | predicted deltaG at LV2 after variable selection with D-opt LV4, FFD LV4 | Golpe |
| A-FFD4-LV3 | predicted deltaG at LV3 after variable selection with D-opt LV4, FFD LV4 | Golpe |
| A-FFD4-LV4 | predicted deltaG at LV4 after variable selection with D-opt LV4, FFD LV4 | Golpe |
| A-FFD4-LV5 | predicted deltaG at LV5 after variable selection with D-opt LV4, FFD LV4 | Golpe |
| rank A-FFD4-LV4 | ||
| A-abs(exper-FFD4-LV4) | absolut difference of exper - LV4 after variable selection with D-opt LV4, FFD LV4 | Golpe |
| rank A-abs(exper-FFD4-LV4) |