Notes

THIS EXCEL SHEET IS FORMAT LOCKED,

ENTER THE DETAILS REVELANT TO YOUR PROBLEM STATEMENT SUBMISSIONS AND UPLOAD

a) Participants should upload this completed file in XLS format just after the submission of the details of 1 best
the common forms in the problem statement page.

b) Participants should upload supporting files to Google Drive (give view access to all) and paste the links for re
in the respective sheets' 1st row.
c) As per the DDH2020 Guidelines, submit the data.
d) Fields with ( * ) are mandatory

e) For eg. participant worked on a PS with molecular docking and MD, then you have to fill <Common Form>, <D
and <MD Form> or if the PS is with Protein Modelling and MD, then you have fill <Protein Modelling Form> and <
and if small/natural/peptide molecules are involved <Common Form> is mandatory. Then Save this sheet and up

f) Participants should upload PS's input form and this common form excel sheet to complete your submissions

g) For any clarification, please watch the Youtube Video at https://www.youtube.com/c/MHRDInnovationCell/vid

ROBLEM STATEMENT SUBMISSIONS AND UPLOAD

ile in XLS format just after the submission of the details of 1 best compound via
age.

to Google Drive (give view access to all) and paste the links for respective data

data.

ecular docking and MD, then you have to fill <Common Form>, <Docking Form>
delling and MD, then you have fill <Protein Modelling Form> and <MD Form>
olved <Common Form> is mandatory. Then Save this sheet and upload.

and this common form excel sheet to complete your submissions for DDH2020

ube Video at https://www.youtube.com/c/MHRDInnovationCell/videos

SDF File Link https://drive.google.com/drive/folders/1Qc4cIJCCK4dfP0EzmESBKVh1kPXWszbJ?usp=sharing

Source
Sl. No. Dataset ID Your Unique ID* Canonical SMILES*
(if available) else NA*

1 PubChem CID: 6474640 9866705736 C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=C

2 PubChem CID: 53344474 9866705736 C1C[N+]2=CC3=CC4=C(C=C3C5C2C1CC
3 PubChem CID: 443694 9866705736 C1C(C=CC23C1N(CC2O)CC4=CC5=C(C=
4 PubChem CID: 5281599 9866705736 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=
5 PubChem CID: 204
10017737 9866705736 C1(C(=O)NC(=O)N1)NC(=O)N
6 9866705736 COC1=CC2CCN3C2C(C1O)C4=CC5=C(C
7 PubChem CID: 5281600
10658 9866705736 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=
8 PubChem CID: 5280443 9866705736 C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3
9 9866705736 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C
10 PubChem CID: 64981 9866705736 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3
11 PubChem CID119406 9866705736 COC1=CC=CC2=C1C(=CN2)CC#N
12 PubChem CID: 5282102 9866705736 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C
13 PubChem CID: 174174 9866705736 CN1C2CCC1CC(C2)OC(=O)C(CO)C3=C
14 PubChem
PubChem CID:
CID: 64982
689043 9866705736 C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(
15 9866705736 C1=CC(=C(C=C1C=CC(=O)O)O)O
16 PubChem CID: 24360 9866705736 CCC1(C2=C(COC1=O)C(=O)N3CC4=CC
17 PubChem CID: 1548943 9866705736 CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C
18 PubChem CID: 441589 9866705736 C1CN2CC3=CC4=C(C=C3C5C2C1=CCC
19 PubChem CID: 54445 9866705736 C1CN2CC(C(C(C2C1O)O)O)O
20 PubChem CID:
PubChem CID: 189065
1794427 9866705736 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2
21 9866705736 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C
22 PubChem
PubChem CID:
CID: 6167
73568 9866705736 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=
23 9866705736 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=
24 PubChem CID: 969516 9866705736 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C
25 PubChem
PubChem CID:
CID: 677114
68261 9866705736 C1CC2C(=O)NC3=CC=CC=C3C(=O)N2C
26 9866705736 C1CC2=NC3=CC=CC=C3C(=O)N2C1
27 PubChem CID: 11830997 9866705736 C1CC2C34CC(C(N2C1)CC3=CC(=O)O4)
28 PubChem CID: 676392 9866705736 CN1CCC23C=CC(CC2OC4=C(C=CC(=C3
29 PubChem CID: 445070 9866705736 CC(=CCCC(=CCCC(=CCO)C)C)C
30 PubChem CID: 445858 9866705736 COC1=C(C=CC(=C1)C=CC(=O)O)O
31 PubChem
PubChem CID:
CID: 10416810
5281616 9866705736 C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C
32 9866705736 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(
33 PubChem CID: 370 9866705736 C1=C(C=C(C(=C1O)O)O)C(=O)O
szbJ?usp=sharing
InCh Key*
YDDUMTOHNYZQPO-PSEXTPKNSA-N
NKMXBMZIPXQNQY-MGRBZGILSA-N
KWAOMPWGIIXDPH-UJONCCOVSA-N
BACLASYRJRZXMY-UHFFFAOYSA-N
POJWUDADGALRAB-UHFFFAOYSA-N
FKVRMQNEWFZVGO-VHYHWGNDSA-N
YUSWMAULDXZHPY-UHFFFAOYSA-N
XDROKJSWHURZGO-UHFFFAOYSA-N
KZNIFHPLKGYRTM-UHFFFAOYSA-N
NQWVSMVXKMHKTF-JKSUJKDBSA-N
DHOVDDVYXBMXDM-UHFFFAOYSA-N
JPUKWEQWGBDDQB-QSOFNFLRSA-N
RKUNBYITZUJHSG-PJPHBNEVSA-N
IKIIZLYTISPENI-ZFORQUDYSA-N
QAIPRVGONGVQAS-DUXPYHPUSA-N
VSJKWCGYPAHWDS-FQEVSTJZSA-N
YKPUWZUDDOIDPM-SOFGYWHQSA-N
XKYSLILSDJBMCU-DAXOMENPSA-N
JDVVGAQPNNXQDW-TVNFTVLESA-N
CWVRJTMFETXNAD-JUHZACGLSA-N
QQBSPLCHDUCBNM-UHFFFAOYSA-N
IAKHMKGGTNLKSZ-INIZCTEOSA-N
TUSDEZXZIZRFGC-XIGLUPEJSA-N
VFLDPWHFBUODDF-FCXRPNKRSA-N
MXBNEEHQIDLPLQ-JTQLQIEISA-N
VARHXCYGZKSOOO-UHFFFAOYSA-N
LXHGRIAYJAHNHR-MIZYBKAJSA-N
IUPAC/Peptide ID
Formula*
(if applicable)*
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydrox C25H24O12
(1S,15R,17S,18S,19R)-5,7-dioxa-12-azoniape C16H18NO4+
(1S,13S,15S)-5,7-dioxa-12-azapentacyclo[10 C16H17NO4
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4
C30H18O10
(2,5-dioxoimidazolidin-4-yl)urea C4H6N4O3
(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12- C17H19NO4
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2- C30H18O10
furo[2,3-h]chromen-2-one C11H6O3
5,7-dihydroxy-2-(4-hydroxyphenyl)chromenC15H10O5
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3 C21H24O6
2-(4-methoxy-1H-indol-3-yl)acetonitrile C11H10N2O
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S, C21H20O11
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan C17H23NO3
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-C21H18O11
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acC9H8O4
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0 .0 .0 ]henicosa-1(21),2,4,6,8,10,15(20
C20H16N2O4
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl C18H27NO3
(1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0 .0 .0 ]nonadeca-2,4(8),9,15-tetraen-18-ol
C16H17NO3
(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
C8H15NO4
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxypheny C16H18O9
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenC18H16O8
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-d C22H25NO6
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23 C27H22O18
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenylC21H20O6
(6aS)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c C12H12N2O2
2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-oC11H10N2O
(1R,2S,7S,14R)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0 .0 ]tetradec-9-en-11-one
C12H15NO3
ASUTZQLVASHGKV-IFIJOSMWSA-N
CRDAMVZIKSXKFV-YFVJMOTDSA-N
KSEBMYQBYZTDHS-HWKANZROSA-N
CXTMLIMZRPKULL-YXYYPBJFSA-N
VCCRNZQBSJXYJD-UHFFFAOYSA-N
LNTHITQWFMADLM-UHFFFAOYSA-N
(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-a C17H21NO3
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienC15H26O
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-e C10H10O4
[(1S,9R,18R,19S,21R,22S)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-
tetraoxapentacyclo[16.3.1.1 .0 .0 ]tricosa-4,10,12,14-tetraen-19-yl]
C27H22O19 3,4,5-trihydroxybenzoate
3,5,7-trihydroxy-2-phenylchromen-4-one C15H10O5
3,4,5-trihydroxybenzoic acid C7H6O5
 MW* Rot. Bonds* TPSA* HA* HD* logP*

516.4 g/mol 9 211 12 7 NA

288.32 g/mol 0 61.9 4 2 NA
287.31 g/mol 0 62.2 5 2 NA
538.5 g/mol 3 174 10 6 NA
158.12 g/mol 1 113 3 4 NA
301.34 g/mol 1 51.2 5 1 NA
538.5 g/mol 3 174 10 6 NA
186.16 g/mol 0 39.4 3 0 NA
270.24 g/mol 1 87 5 3 NA
372.4 g/mol 7 74.2 6 1 NA
186.21 g/mol 2 48.8 2 1 NA
448.4 g/mol 4 186 11 7 NA
289.4 g/mol 5 49.8 4 1 NA
446.4 g/mol 4 183 11 6 NA
180.16 g/mol 2 77.8 4 3 NA
348.4 g/mol 1 79.7 5 1 NA
305.4 g/mol 9 58.6 3 2 NA
271.31 g/mol 0 41.9 4 1 NA
189.21 g/mol 0 84.2 5 4 NA
354.31 g/mol 5 165 9 6 NA
360.3 g/mol 4 115 8 3 NA
399.4 g/mol 5 83.1 6 1 NA
634.5 g/mol 3 311 18 11 NA
368.4 g/mol 8 93.1 6 2 NA
216.24 g/mol 0 49.4 2 1 NA
186.21 g/mol 0 32.7 2 0 NA
221.25 g/mol 0 49.8 4 1 NA
287.35 g/mol 1 41.9 4 1 NA
222.37 g/mol 7 20.2 1 1 NA
194.18 g/mol 3 66.8 4 2 NA
650.5 g/mol 4 317 19 10 NA
270.24 g/mol 1 87 5 3 NA
170.12 g/mol 1 98 5 4 NA
 No of
pKa
logD* logS* Molar Vol.* Charge* SASA* Aromatic
+ve & -ve
Rings*

NA NA NA NA 0 NA NA
NA NA NA NA 1 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
NA NA NA NA 0 NA NA
 fingerprint
Readily Synthetic
No. of Chiral
vdW Vol.* Available? Feasability
Center*
(If yes, mention Vendor) (Feasable or not?)

NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
Poses in
SDF https://drive.google.com/drive/folders/1IvuVAJUK0u_vcVFnLbM-c_FIbvkBTn6y?usp=sharing
File Link

Docking Total Binding Binding Affinity

Sl. No. PDB ID* Docking Score*
Software* Energy kcal/mol* Range (nM-mM)*

1 Dockthor 6Y2E -7.074 24.017 NA

2 Dockthor 6Y2E -7.618 12.924 NA
3 Dockthor 6Y2E -8.013 21.719 NA
4 Dockthor 6Y2E -7.928 57.317 NA
5 Dockthor 6Y2E -6.04 -79.105 NA
6 Dockthor 6Y2E -7.017 23.163 NA
7 Dockthor 6Y2E -8.895 54.729 NA
8 Dockthor 6Y2E -7.401 -1.34 NA
9 Dockthor 6Y2E -7.711 9.691 NA
10 Dockthor 6Y2E -8.165 35.205 NA
11 Dockthor 6Y2E -7.086 4.909 NA
12 Dockthor 6Y2E -6.923 52.042 NA
13 Dockthor 6Y2E -7.492 16.347 NA
14 Dockthor 6Y2E -8.087 42.923 NA
15 Dockthor 6Y2E -6.474 -17.199 NA
16 Dockthor 6Y2E 7.685 25.111 NA
17 Dockthor 6Y2E -8.523 -6.591 NA
18 Dockthor 6Y2E -7.905 21.08 NA
19 Dockthor 6Y2E -6.805 8.24 NA
20 Dockthor 6Y2E -7.157 4.557 NA
21 Dockthor 6Y2E -7.018 48.116 NA
22 Dockthor 6Y2E -8.08 46.838 NA
23 Dockthor 6Y2E -7.944 39.529 NA
24 Dockthor 6Y2E -8.836 24.083 NA
25 Dockthor 6Y2E -7.16 3.337 NA
26 Dockthor 6Y2E -7.395 -6.858 NA
27 Dockthor 6Y2E -7.396 11.796 NA
28 Dockthor 6Y2E -8.17 19.437 NA
29 Dockthor 6Y2E -6.684 -7.826 NA
30 Dockthor 6Y2E -6.968 -4.629 NA
31 Dockthor 6Y2E -6.956 34.957 NA
32 Dockthor 6Y2E -8.39 22.668 NA
33 Dockthor 6Y2E -6.615 -13.939 NA
 Nature of Binding Ligand/Fragment-
Binding Site Covalent or Ligand
(inhibition/activation/ Protein
(substrate/allosteric)* Non-Covalent* Efficiency*
antagonism/agonism)* Hydrogen Bonds*

NA NA NA -0.1911 NA
NA NA NA -0.3627 NA
NA NA NA -0.3815 NA
NA NA NA -0.1982 NA
NA NA NA -0.549 NA
NA NA NA -0.3189 NA
NA NA NA -0.2223 NA
NA NA NA -0.5286 NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
2D Depiction of No. of Resides in RMSD
denovo Enrichment
Internactions Hydrophic region (only for congen.
or not? Stratergy*
- Top 10* (pocket)* reference)

NA NA Denovo NA
NA NA Denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
 Writeup for
Aspects of
Docking Studies
Innovations
(max 250 characters)
Poses in
SDF https://drive.google.com/drive/folders/1794_vPyeM6thSZh4kKX5kM5YpsUK8YE1?usp=sharing
File Link

Docking Total Binding Binding Affinity

Sl. No. PDB ID* Docking Score*
Software* Energy kcal/mol* Range (nM-mM)*

1 Dockthor 6M71 -7.449 5.969 NA

2 Dockthor 6M71 -7.69 11.591 NA
3 Dockthor 6M71 -7.252 27.528 NA
4 Dockthor 6M71 -7.73 46.398 NA
5 Dockthor 6M71 -6.007 -81.119 NA
6 Dockthor 6M71 -7.415 24.553 NA
7 Dockthor 6M71 -7.74 45.723 NA
8 Dockthor 6M71 -6.796 -0.158 NA
9 Dockthor 6M71 -7.201 4.18 NA
10 Dockthor 6M71 -7.487 28.503 NA
11 Dockthor 6M71 -6.895 2.152 NA
12 Dockthor 6M71 -7.179 40.77 NA
13 Dockthor 6M71 -7.151 12.152 NA
14 Dockthor 6M71 -7.416 36.452 NA
15 Dockthor 6M71 -6.375 -17.771 NA
16 Dockthor 6M71 -7.1 23.137 NA
17 Dockthor 6M71 -7.173 -10.227 NA
18 Dockthor 6M71 -7.261 18.506 NA
19 Dockthor 6M71 -6.207 6.251 NA
20 Dockthor 6M71 -7.19 -3.522 NA
21 Dockthor 6M71 -7.175 45.285 NA
22 Dockthor 6M71 -7.381 46.581 NA
23 Dockthor 6M71 -7.508 26.403 NA
24 Dockthor 6M71 -7.822 20.686 NA
25 Dockthor 6M71 -6.967 1.579 NA
26 Dockthor 6M71 -6.83 -7.569 NA
27 Dockthor 6M71 -6.729 8.456 NA
28 Dockthor 6M71 -7.486 16.796 NA
29 Dockthor 6M71 -6.933 -7.225 NA
30 Dockthor 6M71 -6.239 -7.34 NA
31 Dockthor 6M71 -7.242 22.653 NA
32 Dockthor 6M71 -7.077 15.723 NA
33 Dockthor 6M71 -6.593 -20.331 NA
 Nature of Binding Ligand/Fragment-
Binding Site Covalent or Ligand
(inhibition/activation/ Protein
(substrate/allosteric)* Non-Covalent* Efficiency*
antagonism/agonism)* Hydrogen Bonds*

NA NA NA -0.1911 NA
NA NA NA -0.3627 NA
NA NA NA -0.3815 NA
NA NA NA -0.1982 NA
NA NA NA -0.549 NA
NA NA NA -0.3189 NA
NA NA NA -0.2223 NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
NA NA NA NA NA
2D Depiction of No. of Resides in RMSD
denovo Enrichment
Internactions Hydrophic region (only for congen.
or not? Stratergy*
- Top 10* (pocket)* reference)

NA NA Denovo NA
NA NA Denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA denovo NA
NA NA Denovo NA
NA NA Denovo NA
NA NA Denovo NA
 Writeup for
Aspects of
Docking Studies
Innovations
(max 250 characters)
GET FULL FILES FOR LIGAND - 6YE2 COMPLEXES DATA
GET FULL FILES FOR LIGAND - 6M71 COMPLEXES DATA
https://drive.google.com/drive/folders/1Lir7Q6H4Q0oCN-GmTg0qp2JrfX5_DnZW?usp=sharing
https://drive.google.com/drive/folders/1egAEZCzuajaPl9EisBPE5B9gCom2sAQl?usp=sharing
PDB File LinkPaste the link where you have uploaded the PDB file (or zipped file) for the structures entered in this sheet (replace this text)
Modelling
Sl. No. Uniprot ID* No. of AA* Template PDBs* DOPE Score*
Method*
his sheet (replace this text)
Validated through Servers MD Validation? % of Identity
RMSD against Template*
Yes/No* Yes/No* in Binding Site
Aspects of
Innovations