Protein sequence
Chain A:
GMSXVMCTGSFKLEKEVAETQHGTVLVQVKXEGTDAPCKIPFSTQDEKGATQNGRLITANPIVTDKEKPVNIEAEPPFGESXIVVGAGEKALKLSWFKKGSSSIG

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
10000004064-72.4918-58.4918-2.07119-22.1615-0.150187-9.24137-17.8816-2.19672
20000004025-67.526-47.526-1.82503-20.2646-0.130202-8.40465-14.2626-1.87572
30000004019-67.4686-53.4686-1.82348-20.2473-0.131615-8.43018-16.0459-1.92767
40000004047-67.119-51.119-1.97409-20.7182-0.140832-8.59271-15.7794-1.91768
50000004012-66.7948-48.7948-1.80526-20.0451-0.129284-8.32421-14.6433-1.85541
60000004028-66.6868-52.6868-1.96138-20.5848-0.142295-8.58532-16.2633-2.08396
70000004016-66.2278-48.2278-1.78994-19.875-0.128187-8.25355-14.4732-1.83966
80000004063-65.7426-53.7426-1.87836-20.0982-0.136204-8.38097-16.4297-2.12073
90000004045-65.3817-47.3817-1.76707-19.621-0.126067-8.13776-14.2192-1.86805
100000004046-65.354-53.354-1.98042-20.3751-0.142516-8.47492-16.634-2.04231
110000004049-65.2066-55.2066-1.97596-20.3292-0.142822-8.46823-17.2115-2.03771
120000004068-64.7773-54.7773-1.90521-19.9954-0.137653-8.32806-16.9086-1.96295
130000004010-64.7079-48.7079-1.74886-19.4188-0.125735-8.07465-14.6172-1.8488
140000004056-63.758-47.758-1.67784-18.9645-0.120145-7.87513-14.2054-1.67784
150000004058-63.3845-45.3845-1.66801-18.8534-0.119441-7.829-13.4994-1.7131
160000004057-63.3624-45.3624-1.66743-18.8468-0.119399-7.82627-13.4928-1.7125
170000004042-63.3547-51.3547-1.97983-19.9555-0.144425-8.33809-16.1757-2.18464
180000004006-63.2292-43.2292-1.7089-18.9751-0.122373-7.87964-12.9731-1.75637
190000004059-63.1612-47.1612-1.66214-18.7869-0.119474-7.81132-14.0278-1.75448
200000004032-63.1204-47.1204-1.91274-19.6788-0.138828-8.20865-14.6905-2.10401
210000004036-62.9172-44.9172-1.90658-19.6154-0.13777-8.17016-14.0036-2.02959
220000004037-62.7877-50.7877-1.96211-19.7769-0.143133-8.26347-15.9971-2.09292
230000004040-62.7419-46.7419-1.74283-19.0016-0.12532-7.90155-14.1559-1.74283
240000004033-62.6201-48.6201-1.95688-19.7241-0.142098-8.22883-15.3144-2.08734
250000004034-62.4133-48.4133-1.89131-19.4583-0.136666-8.10473-15.0936-2.01333
260000004052-62.2888-48.2888-1.88754-19.4195-0.135794-8.07669-15.0548-2.00932
270000003999-62.0972-48.0972-1.88173-19.3598-0.136577-8.07558-14.9951-1.88173
280000004043-61.9672-51.9672-1.87779-19.3193-0.136898-8.07062-16.2016-2.21311
290000004031-61.9063-41.9063-1.82077-19.1092-0.130411-7.93587-12.9356-1.93457
300000004055-61.7876-47.7876-1.76536-18.8891-0.126458-7.84483-14.6092-1.76536
310000004044-61.7771-49.7771-1.87203-19.26-0.135873-8.03396-15.5188-1.93054
320000004020-60.9191-42.9191-1.64646-18.2818-0.117911-7.59196-12.88-1.74054
330000004070-60.8072-46.8072-1.78845-18.7699-0.128119-7.79545-14.4484-1.84264
340000004069-60.769-42.769-1.59918-18.0754-0.114088-7.49666-12.7214-1.64241
350000004477-60.7355-24.7355-1.78634-18.7478-0.120403-7.6297-7.63533-1.78634
360000004023-60.5441-42.5441-1.63633-18.1693-0.117185-7.54523-12.7675-1.95304
370000004013-60.3934-44.3934-1.63225-18.1241-0.117352-7.53626-13.3225-1.63225
380000004014-59.8231-39.8231-1.61684-17.9529-0.11534-7.4457-11.9509-1.7595
390000004050-59.5084-45.5084-1.80329-18.5527-0.1292-7.70561-14.188-1.91963
400000004027-59.2498-41.2498-1.55921-17.6235-0.111658-7.31849-12.2695-1.91128
410000004054-59.2208-43.2208-1.60056-17.7722-0.114633-7.38051-12.9706-1.64502
420000004011-58.9427-40.9427-1.59304-17.6887-0.114086-7.34565-12.2869-1.68408
430000004065-58.5486-46.5486-1.72202-18.0727-0.123886-7.51655-14.3686-1.7742
440000004002-57.9231-21.9231-1.70362-17.8797-0.114828-7.2764-6.76721-1.70362
450000004017-57.0828-39.0828-1.54278-17.1306-0.110486-7.11387-11.7288-1.78384
460000004024-57.0009-37.0009-1.39027-16.5306-0.0995351-6.86404-10.7305-1.6286
470000004015-56.4226-38.4226-1.4848-16.7826-0.10633-6.96927-11.4286-1.56729
480000004035-56.3083-38.3083-1.70631-17.555-0.122767-7.30145-11.9432-1.75963
490000004041-56.1215-40.1215-1.55893-16.9966-0.112097-7.06779-12.1509-1.70065
500000004048-55.1586-41.1586-1.49077-16.5531-0.107189-6.88321-12.3517-1.57596
510000004066-54.9153-40.9153-1.44514-16.3342-0.103884-6.7917-12.17-1.52542
520000004021-53.6379-35.6379-1.30824-15.5552-0.0939933-6.46666-10.3352-1.44967
530000004003-53.5962-29.5962-1.30722-15.5432-0.093576-6.45373-8.58304-1.37426
540000004053-52.6911-34.6911-1.54974-16.2646-0.111462-6.76396-10.7084-1.81693
550000004067-52.4303-36.4303-1.37975-15.5951-0.0988066-6.47615-10.836-1.54207
560000002971-52.1292-42.1292-1.79756-16.9674-0.13143-7.09499-13.7125-1.86176
570000004051-50.2408-46.2408-1.52245-15.6634-0.11052-6.5341-14.4163-1.73244
580000004018-50.083-38.083-1.47303-15.4596-0.106866-6.44773-11.7554-1.85493
590000004022-49.798-29.798-1.31047-14.8121-0.0934906-6.14323-8.86323-1.4228
600000004026-48.4371-32.4371-1.27466-14.4073-0.0923114-6.00533-9.64822-1.34547
610000004007-48.4074-8.40736-1.00849-13.3198-0.073226-5.55686-2.31337-1.07572
620000004030-48.1481-28.1481-1.26706-14.3214-0.0903932-5.9397-8.3725-1.33745
630000004029-45.7405-29.7405-1.23623-13.7267-0.0888793-5.70778-8.92512-1.42939
640000004062-44.851-24.851-1.06788-12.9029-0.0764464-5.35756-7.14924-1.21219
650000004061-42.3776-24.3776-1.00899-12.1914-0.0724798-5.06792-7.01307-1.3243
660000004009-29.66958.33047-0.659323-8.34142-0.047622-3.473842.34206-0.801879
6700000040080.096281140.09630.002093070.02687130.0001511360.011189711.19060.00213958

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)
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