Protein sequence
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
10000002451-20-20-1.17647-7.77822-0.0908166-3.31188-7.77822-inf
20000002112-20-20-0.740741-6.66667-0.0548799-2.8-6.66667-inf
38062-20-20-0.952381-7.2492-0.0723914-3.07078-7.2492-inf
42371-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
5204-20-16-1.53846-8.50581-0.112273-3.55449-6.80465-inf
60000007014-20-20-0.909091-7.13766-0.0674878-2.99982-7.13766-inf
70000002780-20-18-1.66667-8.7358-0.123352-3.66777-7.86222-inf
80000002683-20-18-2.85714-10.4552-0.212522-4.39698-9.40964-inf
923-20-16-0.555556-6.05707-0.0402722-2.52555-4.84565-inf
10181-20-20-2-9.28318-0.147995-3.89734-9.28318-inf
11286-20-16-1.11111-7.63143-0.0832626-3.21739-6.10514-inf
12441-20-18-0.952381-7.2492-0.0688634-3.02006-6.52428-inf
13450-20-20-2.85714-10.4552-0.208155-4.36666-10.4552-inf
14632-20-18-1.11111-7.63143-0.0805445-3.18199-6.86829-inf
15767-20-20-2-9.28318-0.15605-3.96681-9.28318-inf
16778-20-12-0.999999-7.36806-0.074011-3.09351-4.42083-inf
17808-20-18-0.645161-6.36663-0.0468714-2.65658-5.72996-inf
18941-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
19943-20-18-1.81818-8.99289-0.129665-3.7293-8.0936-inf
201088-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
211122-20-20-1.81818-8.99289-0.131382-3.74569-8.99289-inf
221225-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
231227-20-20-1.25-7.93701-0.090768-3.31129-7.93701-inf
241296-20-18-0.869565-7.03268-0.063828-2.94458-6.32941-inf
251320-20-20-1.33333-8.1096-0.0978752-3.39556-8.1096-inf
261361-20-18-0.645161-6.36663-0.0464417-2.64843-5.72996-inf
271381-20-14-1.05263-7.49512-0.0786689-3.1571-5.24658-inf
281388-20-16-1.05263-7.49512-0.0786689-3.1571-5.9961-inf
291665-20-20-0.740741-6.66667-0.0547387-2.7976-6.66667-inf
301883-20-20-2-9.28318-0.143728-3.85952-9.28318-inf
312186-20-20-0.714286-6.58634-0.0522789-2.75504-6.58634-inf
322356-20-20-1.81818-8.99289-0.13322-3.76307-8.99289-inf
332362-20-20-0.8-6.8399-0.0600006-2.88451-6.8399-inf
342371-20-20-0.952381-7.2492-0.071867-3.06335-7.2492-inf
352708-20-14-1.05263-7.49512-0.0774408-3.14058-5.24659-inf
362718-20-16-0.769231-6.75106-0.0551864-2.8052-5.40085-inf
3749-19.9998-17.9998-2.2222-9.61488-0.166465-4.05313-8.65338-inf
38455-19.9997-15.9997-1.81815-8.99274-0.134954-3.77929-7.19416-inf
3920110408181639f_ddd-19.999-13.999-0.60603-6.235-0.0437917-2.59698-4.3644-inf
4020110407235928f_ddd-19.9988-13.9988-0.606023-6.23494-0.0437913-2.59696-4.36434-inf
411104-19.9973-9.9973-0.588156-6.17275-0.0421262-2.56349-3.08596-inf
421680-19.9923-11.9923-1.66602-8.73242-0.12179-3.65128-5.2381-inf
431484-19.9917-15.9917-1.33278-8.10625-0.0969578-3.38398-6.48433-inf
442557-19.9894-15.9894-0.60574-6.23202-0.0437748-2.59582-4.98495-inf
451054-19.989-17.989-1.3326-8.10514-0.0978213-3.39369-7.29418-inf
46826-19.9882-11.9882-0.999409-7.3637-0.072891-3.07662-4.41648-inf
471082-19.9873-17.9873-1.33249-8.10447-0.0997821-3.41602-7.29351-inf
482315-19.987-17.987-0.768732-6.74669-0.055737-2.81328-6.07158-inf
492466-19.9867-1.98668-0.689196-6.50541-0.0491878-2.69844-0.646638-inf
50133-19.9861-15.9861-0.666204-6.43213-0.0488152-2.69156-5.14481-inf
512173-19.9857-15.9857-1.05188-7.48976-0.0761958-3.12217-5.99074-inf
520000007097-19.9854-15.9854-0.868931-7.02755-0.0643997-2.95191-5.62101-inf
532710-19.9854-1.98541-0.644691-6.36198-0.0462229-2.64298-0.632018-inf
541036-19.9825-13.9825-2.49781-9.99124-0.154642-3.95253-6.99124-inf
55106-19.98-15.98-0.665999-6.43015-0.0488002-2.69073-5.14283-inf
561623-19.9788-15.9788-0.998941-7.36026-0.0717903-3.0601-5.88664-inf
571058-19.9782-17.9782-1.33188-8.10075-0.0977683-3.39185-7.28979-inf
58701-19.9778-5.97784-0.525733-5.94229-0.0377923-2.47078-1.77807-inf
592110-19.976818.0232-0.454018-5.65859-0.0318346-2.333375.10522-inf
6029-19.97538.02475-0.475601-5.74658-0.0337115-2.378232.3086-inf
611105-19.9752-7.97523-0.570721-6.10664-0.0408756-2.536-2.43811-inf
622029-19.9743-7.97429-0.525639-5.94124-0.0376422-2.46721-2.37191-inf
63139-19.9722-11.9722-0.554784-6.04865-0.040047-2.51849-3.62583-inf
641108-19.9717-5.97175-0.554771-6.04851-0.0395728-2.50847-1.80856-inf
651106-19.9701-5.97014-0.570575-6.10508-0.0406973-2.53188-1.82514-inf
660000007548-19.9688-5.96885-0.907675-7.12654-0.0635461-2.93719-2.13018-inf
671078-19.96884.03122-0.644154-6.35669-0.0457622-2.632711.28326-inf
682270-19.9677-11.9677-0.798707-6.82885-0.0574636-2.8402-4.09289-inf
691586-19.9675-17.9675-0.798699-6.82878-0.0582901-2.85373-6.14479-inf
701587-19.9657-17.9657-0.76791-6.73947-0.0559921-2.81556-6.06436-inf
71189-19.9655-17.9655-0.739463-6.65517-0.0543507-2.78776-5.9885-inf
721315-19.9647-15.9647-0.623896-6.28848-0.0443084-2.60418-5.02856-inf
732432-19.9628-7.96276-1.8148-8.97614-0.12234-3.65317-3.58041-inf
740000001865-19.96190.0381145-0.831745-6.9204-0.057639-2.842540.0132136-inf
751075-19.96130.0386906-0.831721-6.9202-0.0593578-2.870460.0134133-inf
760000000057-19.96082.03923-0.739288-6.65359-0.0513974-2.735890.679742-inf
77577-19.9542-3.95422-1.05022-7.47797-0.0732943-3.07879-1.48187-inf
781087-19.9517-17.9517-1.33011-8.09001-0.0986116-3.39857-7.27905-inf
791581-19.9494-17.9494-0.767283-6.73397-0.0559464-2.81326-6.05887-inf
801107-19.9468-5.94677-0.554077-6.04095-0.0395233-2.50534-1.801-inf
811123-19.9456-5.94555-0.997278-7.348-0.0732066-3.07667-2.19036-inf
821602-19.9451-13.9451-0.867179-7.01338-0.0638444-2.93945-4.90358-inf
831616-19.9437-3.94372-0.524835-5.93214-0.0373041-2.45729-1.17304-inf
841392-19.942-3.94198-0.664733-6.41792-0.0478949-2.6706-1.26865-inf
852293-19.940212.0598-0.586476-6.15511-0.0411681-2.539063.72261-inf
861947-19.93844.06157-0.73846-6.64614-0.0510802-2.728211.35386-inf
87433-19.9381-5.93807-0.68752-6.48959-0.0483338-2.67838-1.93276-inf
88887-19.933-11.933-0.60403-6.21443-0.0436472-2.58841-3.7203-inf
891948-19.92774.07233-0.711703-6.56252-0.0492818-2.694841.34109-inf
901124-19.9203-5.92025-0.996013-7.33868-0.0731137-3.07277-2.18104-inf
912606-19.91464.08543-1.24466-7.9031-0.0872054-3.258081.6213-inf
921375-19.9114.08902-0.622218-6.27156-0.0443079-2.599491.28796-inf
932166-19.9084-13.9084-0.765706-6.72013-0.0553788-2.79987-4.69481-inf
941437-19.8965-1.89652-0.904387-7.10073-0.0641215-2.93891-0.676835-inf
952662-19.8936-9.89362-0.710486-6.5513-0.0516085-2.73348-3.25814-inf
962688-19.8782-11.8782-1.24239-7.88867-0.0893973-3.28115-4.71387-inf
97124-19.87014.12995-0.662335-6.39477-0.0461667-2.631741.32914-inf
981389-19.86426.13581-0.484493-5.76071-0.0349431-2.397921.77941-inf
99922-19.8423-9.8423-1.24014-7.87442-0.0892359-3.27523-3.90592-inf
100282-19.8395-1.83948-0.566842-6.06514-0.040431-2.51531-0.562347-inf
1012175-19.8113-1.81131-0.761973-6.68737-0.0529179-2.7488-0.611413-inf
1021369-19.8079-7.80786-0.707424-6.52306-0.051231-2.71896-2.57126-inf
103866-19.8068-17.8068-0.825285-6.86664-0.0616421-2.89181-6.17328-inf
1041327-19.7826-3.78264-0.618208-6.23114-0.0438068-2.57852-1.19146-inf
1051588-19.7791-11.7791-0.706396-6.51359-0.0517128-2.72481-3.87906-inf
1061582-19.7534-3.75339-0.617293-6.22193-0.0439382-2.57855-1.18224-inf
1071681-19.75250.247538-0.858803-6.94563-0.0605358-2.869140.0870426-inf
1082633-19.75222.24777-1.64602-8.62758-0.108426-3.484350.981806-inf
1091120-19.6904-11.6904-1.23065-7.81413-0.0885526-3.25015-4.63932-inf
110283-19.64450.355473-0.516961-5.84315-0.0368748-2.423280.105733-inf
1112651-19.62562.37435-0.577225-6.05802-0.0408339-2.505470.732913-inf
1120000005155-19.6230.377003-0.700821-6.46218-0.0482876-2.649240.124153-inf
1131715-19.6166-13.6166-0.754485-6.62165-0.0547039-2.76114-4.59633-inf
1142628-19.5281-5.52815-0.591762-6.08821-0.0425728-2.53212-1.72349-inf
11520110407171758f_ddd-19.49862.50135-0.779946-6.66844-0.0550337-2.755580.85545-inf
116695-19.46770.532309-0.648923-6.26528-0.0454447-2.582480.171313-inf
1172564-19.4599-9.45993-0.884542-6.94492-0.0648111-2.9061-3.37609-inf
1182020-19.4505-13.4505-0.607829-6.12654-0.0444566-2.56212-4.23665-inf
119187-19.4497-17.4497-0.648322-6.25948-0.0471309-2.61242-5.61582-inf
1201336-19.4265-15.4265-0.747172-6.55746-0.0557649-2.76089-5.20725-inf
1210000007192-19.4169-17.4169-1.49361-8.25782-0.110221-3.4637-7.40724-inf
122867-19.4163-13.4163-1.29442-7.8729-0.0950185-3.29645-5.44002-inf
1232673-19.396718.6033-0.923653-7.03054-0.0649728-2.902216.74295-inf
1241438-19.38490.615137-0.387697-5.26186-0.027823-2.186630.166974-inf
125386-19.3293-5.32928-0.840404-6.79683-0.0603576-2.82523-1.87396-inf
1262376-19.3124-15.3124-0.772497-6.60475-0.0570634-2.77126-5.23677-inf
127622-19.2987-9.29868-0.918985-6.995-0.0669521-2.9215-3.3704-inf
1282132-19.2925-11.2925-0.918693-6.99278-0.0673924-2.92727-4.0931-inf
129326-19.2904-11.2904-0.964518-7.10663-0.071385-2.98375-4.15941-inf
1302723-19.2903-17.2903-1.37788-8.00382-0.100878-3.34831-7.17399-inf
131328-19.28830.711721-0.622203-6.14006-0.0446106-2.550790.226563-inf
1327970-19.2848-15.2848-0.876583-6.88242-0.064192-2.87941-5.45489-inf
133384-19.2848-5.28483-0.838471-6.7812-0.0602188-2.81874-1.85833-inf
1342127-19.2836-9.28356-0.964178-7.10412-0.0710768-2.97875-3.42009-inf
1350000007069-19.2827-15.2827-0.83838-6.78046-0.0621354-2.84812-5.37393-inf
1362501-19.281-13.281-1.07117-7.35709-0.0789307-3.08439-5.06766-inf
1370000007070-19.2801-15.2801-0.876367-6.88073-0.0659653-2.90521-5.4532-inf
138549-19.2733-11.2733-1.20458-7.6486-0.086726-3.1819-4.4738-inf
1391134-19.2716-11.2716-1.48243-8.19602-0.106908-3.41152-4.7937-inf
1400000000507-19.2595-11.2595-1.75086-8.65992-0.127374-3.61513-5.06276-inf
1410000000122-19.259-7.25896-0.621257-6.13073-0.0451391-2.55823-2.31075-inf
142329-19.24890.751097-0.620932-6.12753-0.0445195-2.545580.239098-inf
1430000007051-19.2469-13.2469-0.740267-6.49687-0.0546279-2.72508-4.47155-inf
1442465-19.2428-7.2428-0.769712-6.58094-0.0558883-2.74549-2.477-inf
1452722-19.226-11.226-1.60217-8.39772-0.116359-3.50369-4.9034-inf
1461248-19.2240.776049-0.640798-6.18684-0.0455138-2.562180.249756-inf
147779-19.19430.805668-0.599823-6.04584-0.0430025-2.511580.253769-inf
148442-19.18516.815-0.36198-5.10743-0.0252794-2.103274.47651-inf
1492634-19.1644-13.1644-1.19777-7.60539-0.084715-3.14521-5.22429-inf
1502386-19.16110.838928-0.912432-6.94512-0.0633898-2.855090.304078-inf
151546-19.130510.8695-0.478262-5.59378-0.0338902-2.314773.17827-inf
152445-19.122526.8775-0.303531-4.80578-0.021222-1.979826.75475-inf
1532398-19.11460.88538-0.597332-6.02073-0.0424405-2.493660.278877-inf
1542439-19.096824.9032-0.424372-5.36894-0.0298118-2.215327.0014-inf
1552717-19.0576-5.05763-0.577504-5.94152-0.0410323-2.46087-1.5768-inf
1561666-19.0542-9.05415-0.680505-6.27485-0.0498216-2.62502-2.98169-inf
1571373-19.04012.95987-0.442794-5.43476-0.0325557-2.276790.844856-inf
158586-18.97857.02154-0.862657-6.77309-0.0623357-2.821112.50587-inf
159760-18.9749-6.97491-0.824996-6.67222-0.0599986-2.78505-2.45262-inf
160587-18.96037.03974-0.902869-6.87234-0.0652834-2.863062.55163-inf
1611930-18.95077.04931-0.462212-5.49579-0.0328532-2.276542.04433-inf
162769-18.92331.07669-0.450555-5.44395-0.0322585-2.260540.309746-inf
1632021-18.89883.10125-0.460945-5.48073-0.0326609-2.267940.899377-inf
164147-18.8809-4.88091-0.786704-6.54564-0.0571588-2.73134-1.69212-inf
165296-18.8743-16.8743-1.71585-8.48672-0.119361-3.49034-7.58743-inf
1662500-18.8613-2.8613-0.698567-6.2871-0.0509234-2.62635-0.953766-inf
1672013-18.8465-2.84648-1.71332-8.47421-0.12061-3.49903-1.2799-inf
1682374-18.82811.17194-0.697336-6.27602-0.0482304-2.576190.390645-inf
169291-18.8021-2.8021-0.696374-6.26737-0.0507635-2.61811-0.934035-inf
1701125-18.7815-10.7815-1.44473-7.98759-0.100866-3.28904-4.58527-inf
171493-18.777-4.77695-0.816389-6.60261-0.0587978-2.74707-1.67974-inf
172284-18.7653-6.76533-0.551921-5.79246-0.0396995-2.40898-2.08832-inf
1732674-18.757417.2426-0.85261-6.6942-0.0604097-2.770036.15358-inf
174593-18.6943-10.6943-0.719012-6.31032-0.0525978-2.63914-3.6099-inf
1750000002372-18.6922-12.6922-0.505194-5.60953-0.0363271-2.33265-3.80893-inf
176289-18.6684-6.66842-0.933421-6.8775-0.0680574-2.87318-2.45667-inf
1772669-18.6527-12.6527-1.55439-8.14733-0.1136-3.40634-5.52659-inf
178281-18.64919.351-0.888047-6.75951-0.0612616-2.772257.01397-inf
1791637-18.6388-8.63876-0.642716-6.06668-0.0460753-2.52019-2.8118-inf
1802431-18.61781.38218-0.641994-6.05986-0.0474371-2.542880.44988-inf
1811756-18.5833-12.5833-1.68939-8.35588-0.123714-3.49587-5.65801-inf
182285-18.5651-4.56508-0.501759-5.57138-0.0360683-2.31654-1.36998-inf
1831787-18.5598-10.5598-0.806947-6.52625-0.0603893-2.75023-3.71318-inf
1841945-18.52251.47752-0.343009-4.90043-0.0250676-2.048820.390902-inf
185901-18.495413.5046-0.369909-5.02044-0.0262026-2.077263.6657-inf
186474-18.4932-6.49318-0.924659-6.81294-0.0679177-2.85322-2.39211-inf
187327-18.49313.507-0.44031-5.32016-0.0311063-2.199323.88575-inf
188734-18.48971.51034-0.770402-6.41001-0.053388-2.63290.523606-inf
1891806-18.4495-10.4495-0.401077-5.14912-0.0296266-2.16048-2.91638-inf
190910-18.3955-10.3955-0.875974-6.66762-0.0647144-2.79774-3.76794-inf
191182-18.3912-8.39116-0.967956-6.8922-0.0688153-2.85519-3.14464-inf
1921115-18.36533.6347-0.437269-5.28342-0.0318384-2.206221.04565-inf
1932336-18.3549-6.35491-0.655532-6.04458-0.046767-2.50696-2.09278-inf
1940000006602-18.348-14.348-1.8348-8.51639-0.132818-3.54932-6.65975-inf
1951246-18.34591.6541-0.733836-6.27421-0.0506337-2.573390.565693-inf
1961247-18.31887.68117-0.538789-5.65464-0.0379722-2.335722.37102-inf
1971670-18.2985-10.2985-0.762439-6.34375-0.0558959-2.65504-3.5703-inf
1982560-18.284513.7155-0.389032-5.06661-0.0280006-2.107553.80054-inf
1992652-18.196415.8036-0.413556-5.15429-0.0289413-2.124054.47649-inf
2000000007127-18.19345.80661-0.627358-5.92172-0.0447699-2.456241.88998-inf

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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