Protein sequence
Chain A:
QKWKWWEEERXPEGIKWKFLEHKGPVFAPPXEPLPENVKFXXDGKVMKLSPKAEEVATFFAKMLDHEXTTKEIFRKNFFKDWRKEMTNEEKNIITNLSKCDFTQMSQXFKAQTEARKQMSKEEKLKIKEENEKLLKEXGFCIMDNHKERIANFKIEPPGLFRGRGNHPKMGMLKRRIMPEDIIINCSKDAKVPSPPPGHKWKEVRHDNKVTWLVSWTENIQGSIKXIMLNPSSRIKGEKDWQKXETARRLKKCVDKIRNQXREDWKSKEMKVRQRAVALXFIDKLALRAGNEKEEGETADTVGCCSLRVEHINLHPELDGQEXVVEFDFLGKDSIRXXNKVPVEKRVFKNLQLFMENKQPEDDLFDRLNTGILNKHLQDLMEGLTAKVFRTXNASITLQQQLKELTAPDENIPAKILSXNRANRAVAILCNHQRAPPKTFEKSMMNLQTKIDAKKEQLADARRDLKSAKADAKVMKDAKTKKVVESKKKAVQRLEEQLMKLEVQATDREENKQIALGTSKLNXLDPRITVAWCKKWGVPIEKIXNKTQREKFAWAIDMADEDXEF

Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN		SCORE
NORM_HEVATOMS		SCORE
NORM_CRT_HEVATOMS		SCORE
NORM_WEIGHT		SCORE
NORM_CRT_WEIGHT		SCORE
RB_PEN_NORM_CRT_HEVATOMS		SCORE
NORM_CONTACT
17753-70.3078-56.3078-4.13576-27.3435-0.297484-11.3716-21.8987-3.70041
2529-68.9735-68.9735-4.31085-27.3722-0.331279-11.6373-27.3722-4.31085
31250-66.1208-42.1208-2.06628-20.8267-0.146155-8.61318-13.2672-1.88917
46220-65.2371-55.2371-2.17457-20.9953-0.157411-8.75001-17.777-2.17457
57748-57.686-43.686-1.69665-17.8065-0.12205-7.4056-13.485-1.69665
61861-56.6323-54.6323-5.66323-26.2864-0.421962-11.0612-25.3581-5.66323
77749-54.6895-42.6895-1.60852-16.8815-0.116206-7.03092-13.1774-1.60852
87752-45.6601-31.6601-1.38364-14.2353-0.1-5.9296-9.87055-1.34294
97751-41.661-27.661-1.26246-12.9885-0.0912419-5.41026-8.62376-1.26246
107750-39.703-27.703-1.24072-12.5057-0.0901112-5.21765-8.7259-1.20312
11794542.520960.52091.0630212.43320.07530465.1444917.69641.06302
121859191.497209.4974.9101756.46850.34775323.363161.77634.78741
137946195.096225.0963.825452.60870.26843421.699260.69833.75184
147947275.177299.1776.7116379.80260.47067632.90986.76276.71163

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
Send an email notice when De novo finished
Email :