Table 7 Predictionerrorofthe RF, ULSTM, BLSTM and CNN-LSTM models trained only with TM regions (and, therefore, to be compared with results in Table 4), as measured by RMSD metric in Å units. The six transmembrane regions (TM) regions of the APO, FA and PIA simulations for 2rh1 and 3p0g states.

From: GPCR molecular dynamics forecasting using recurrent neural networks

Region

MD-RMSD

RF

ULSTM

BLSTM

CNN-LSTM

APO

2rh1

TM1

2.6361

0.2374\(^{**-}\) \({\pm }\) 0.0061

0.1506 \({\pm }\) 0.0086

0.1549 \({\pm }\) 0.0071

0.1499 \({\pm }\) 0.0025

TM2\(^{**+}\)

1.5390

0.2001\(^{**-}\) \({\pm }\) 0.0036

0.1304 \({\pm }\) 0.0083

0.1406 \({\pm }\) 0.0070

0.1401 \({\pm }\) 0.0027

TM3

1.5807

0.2208\(^{**-}\) \({\pm }\) 0.0026

0.1385 \({\pm }\) 0.0063

0.1343 \({\pm }\) 0.0059

0.1360 \({\pm }\) 0.0032

TM4

1.7552

0.2106\(^{**-}\) \({\pm }\) 0.0038

0.1448 \({\pm }\) 0.0020

0.1505 \({\pm }\) 0.0057

0.1560 \({\pm }\) 0.0012

TM5

1.9092

0.2420\(^{**-}\) \({\pm }\) 0.0035

0.1399 \({\pm }\) 0.0033

0.1489 \({\pm }\) 0.0052

0.1509 \({\pm }\) 0.0030

TM6

1.7479

0.1882\(^{**-}\) \({\pm }\) 0.0034

0.1402 \({\pm }\) 0.0140

0.1423 \({\pm }\) 0.0182

0.1413 \({\pm }\) 0.0049

TM7

1.7785

0.2942\(^{**-}\) \({\pm }\) 0.0065

0.1424 \({\pm }\) 0.0068

0.1472 \({\pm }\) 0.0051

0.1422 \({\pm }\) 0.0009

APO

3p0g

TM1

2.1303

0.1864\(^{**-}\) \({\pm }\) 0.0004

0.1491 \({\pm }\) 0.0073

0.1458 \({\pm }\) 0.0023

0.1412 \({\pm }\) 0.0013

TM2\(^{**+}\)

1.6303

0.1591\(^{**-}\) \({\pm }\) 0.0038

0.1343 \({\pm }\) 0.0014

0.1399 \({\pm }\) 0.0071

0.1298 \({\pm }\) 0.0017

TM3

1.5573

0.1604\(^{*-}\) \({\pm }\) 0.0082

0.1393 \({\pm }\) 0.0052

0.1343 \({\pm }\) 0.0010

0.1365 \({\pm }\) 0.0024

TM4

1.6851

0.1838\(^{**-}\) \({\pm }\) 0.0088

0.1474 \({\pm }\) 0.0012

0.1406 \({\pm }\) 0.0003

0.1396 \({\pm }\) 0.0066

TM5

1.8959

0.1636\(^{*-}\) \({\pm }\) 0.0013

0.1585 \({\pm }\) 0.0022

0.1521 \({\pm }\) 0.0084

0.1510 \({\pm }\) 0.0078

TM6

1.7132

0.1745\(^{**-}\) \({\pm }\) 0.0016

0.1504 \({\pm }\) 0.0031

0.1451 \({\pm }\) 0.0062

0.1410 \({\pm }\) 0.0067

TM7

1.6891

0.1710\(^{*-}\) \({\pm }\) 0.0089

0.1696 \({\pm }\) 0.0090

0.1600 \({\pm }\) 0.0011

0.1553 \({\pm }\) 0.0079

FA

2rh1

TM1

2.2130

0.1721\(^{**-}\) \({\pm }\) 0.0019

0.1342 \({\pm }\) 0.0069

0.1389 \({\pm }\) 0.0035

0.1466 \({\pm }\) 0.0033

TM2\(^{*+}\)

1.1630

0.1310\(^{*-}\) \({\pm }\) 0.0020

0.1200 \({\pm }\) 0.0033

0.1301 \({\pm }\) 0.0029

0.1264 \({\pm }\) 0.0014

TM3

1.1557

0.1734\(^{**-}\) \({\pm }\) 0.0010

0.1246 \({\pm }\) 0.0043

0.1244 \({\pm }\) 0.0096

0.1310 \({\pm }\) 0.0069

TM4

1.1685

0.1812\(^{**-}\) \({\pm }\) 0.0024

0.1295 \({\pm }\) 0.0081

0.1299 \({\pm }\) 0.0042

0.1390 \({\pm }\) 0.0067

TM5

1.1896

0.1856\(^{**-}\) \({\pm }\) 0.0030

0.1389 \({\pm }\) 0.0034

0.1377 \({\pm }\) 0.0076

0.1344 \({\pm }\) 0.0086

TM6

1.1713

0.1598\(^{**-}\) \({\pm }\) 0.0036

0.1344 \({\pm }\) 0.0014

0.1402 \({\pm }\) 0.0032

0.1400 \({\pm }\) 0.0037

TM7

1.1689

0.1789\(^{**-}\) \({\pm }\) 0.0039

0.1506 \({\pm }\) 0.0050

0.1388 \({\pm }\) 0.0056

0.1422 \({\pm }\) 0.0031

FA

3p0g

TM1

2.4546

0.1907\(^{**-}\) \({\pm }\) 0.0019

0.1432 \({\pm }\) 0.0058

0.1334 \({\pm }\) 0.0028

0.1348 \({\pm }\) 0.0063

TM2\(^{*+}\)

1.5985

0.1539\(^{**-}\) \({\pm }\) 0.0033

0.1246 \({\pm }\) 0.0056

0.1276 \({\pm }\) 0.0030

0.1191 \({\pm }\) 0.0012

TM3

1.5074

0.1711\(^{**-}\) \({\pm }\) 0.0043

0.1276 \({\pm }\) 0.0074

0.1302 \({\pm }\) 0.0038

0.1272 \({\pm }\) 0.0099

TM4

1.7063

0.1744\(^{**-}\) \({\pm }\) 0.0076

0.1396 \({\pm }\) 0.0042

0.1388 \({\pm }\) 0.0065

0.1329 \({\pm }\) 0.0096

TM5

1.8776

0.1720\(^{**-}\) \({\pm }\) 0.0012

0.1377 \({\pm }\) 0.0093

0.1377 \({\pm }\) 0.0020

0.1312 \({\pm }\) 0.0008

TM6

1.6032

0.1674\(^{**-}\) \({\pm }\) 0.0011

0.1463 \({\pm }\) 0.0080

0.1479 \({\pm }\) 0.0038

0.1379 \({\pm }\) 0.0027

TM7

1.7178

0.1822 \({\pm }\) 0.0049

0.1517 \({\pm }\) 0.0034

0.1370 \({\pm }\) 0.0011

0.1347 \({\pm }\) 0.0010

PIA

2rh1

TM1

2.1959

0.1801\(^{**-}\) \({\pm }\) 0.0054

0.1392 \({\pm }\) 0.0081

0.1505 \({\pm }\) 0.0020

0.1464 \({\pm }\) 0.0104

TM2\(^{*+}\)

1.6432

0.1704\(^{**-}\) \({\pm }\) 0.0034

0.1241 \({\pm }\) 0.0088

0.1276 \({\pm }\) 0.0017

0.1220 \({\pm }\) 0.0100

TM3

1.5364

0.1693\(^{**-}\) \({\pm }\) 0.0021

0.1287 \({\pm }\) 0.0079

0.1299 \({\pm }\) 0.0108

0.1262 \({\pm }\) 0.0087

TM4

1.6747

0.1792\(^{**-}\) \({\pm }\) 0.0062

0.1488 \({\pm }\) 0.0093

0.1310 \({\pm }\) 0.0066

0.1317 \({\pm }\) 0.0098

TM5

1.7934

0.1867\(^{**-}\) \({\pm }\) 0.0066

0.1450 \({\pm }\) 0.0090

0.1478 \({\pm }\) 0.0093

0.1469 \({\pm }\) 0.0053

TM6

1.7762

0.1828\(^{**-}\) \({\pm }\) 0.0070

0.1472 \({\pm }\) 0.0101

0.1488 \({\pm }\) 0.0082

0.1399 \({\pm }\) 0.0024

TM7

1.7976

0.1918\(^{**-}\) \({\pm }\) 0.0075

0.1603 \({\pm }\) 0.0096

0.1711 \({\pm }\) 0.0076

0.15111 \({\pm }\) 0.0223

PIA

3p0g

TM1

2.6085

0.1887\(^{**-}\) \({\pm }\) 0.0035

0.1403 \({\pm }\) 0.0035

0.1557 \({\pm }\) 0.0072

0.1443 \({\pm }\) 0.0101

TM2\(^{*+}\)

1.6066

0.1822\(^{**-}\) \({\pm }\) 0.0090

0.1286 \({\pm }\) 0.0044

0.1237 \({\pm }\) 0.0039

0.1257 \({\pm }\) 0.0016

TM3

1.5384

0.1697\(^{**-}\) \({\pm }\) 0.0032

0.1308 \({\pm }\) 0.0066

0.1295 \({\pm }\) 0.0077

0.1301 \({\pm }\) 0.0095

TM4

1.6484

0.2089\(^{**-}\) \({\pm }\) 0.0020

0.1360 \({\pm }\) 0.0036

0.1310 \({\pm }\) 0.0059

0.1268 \({\pm }\) 0.0071

TM5

1.8164

0.1897\(^{**-}\) \({\pm }\) 0.0025

0.1424 \({\pm }\) 0.0072

0.1398 \({\pm }\) 0.0040

0.1382 \({\pm }\) 0.0065

TM6

1.5573

0.1824\(^{**-}\) \({\pm }\) 0.0090

0.1407 \({\pm }\) 0.0054

0.1334 \({\pm }\) 0.0093

0.1442 \({\pm }\) 0.0028

TM7

1.7212

0.1892\(^{**-}\) \({\pm }\) 0.0007

0.1433 \({\pm }\) 0.0073

0.1486 \({\pm }\) 0.0027

0.1432 \({\pm }\) 0.0047

Mean

TM1

2.3730

0.1925\(^{**-}\) \({\pm }\) 0.0032

0.1427 \({\pm }\) 0.0067

0.1465 \({\pm }\)0.0041

0.1438 \({\pm }\) 0.0056

TM2\(^{*+}\)

1.5301

0.1661\(^{**-}\) \({\pm }\) 0.0041

0.1270 \({\pm }\) 0.0053

0.1315 \({\pm }\)0.004

0.1271 \({\pm }\) 0.0031

TM3

1.4793

0.1774\(^{**-}\) \({\pm }\) 0.0035

0.1315 \({\pm }\) 0.0062

0.1304 \({\pm }\)0.0064

0.1311 \({\pm }\) 0.0067

TM4

1.6063

0.1896\(^{**-}\) \({\pm }\) 0.0051

0.1410 \({\pm }\) 0.0047

0.1369 \({\pm }\)0.0048

0.1376 \({\pm }\) 0.0068

TM5

1.7470

0.1899\(^{**-}\) \({\pm }\) 0.0030

0.1437 \({\pm }\) 0.0057

0.1440 \({\pm }\)0.0060

0.1421 \({\pm }\) 0.0053

TM6

1.5948

0.2591\(^{**-}\) \({\pm }\) 0.0042

0.1432 \({\pm }\) 0.0070

0.1429 \({\pm }\)0.0081

0.1407 \({\pm }\) 0.0038

TM7

1.6455

0.2012\(^{**-}\) \({\pm }\) 0.0054

0.1529 \({\pm }\) 0.0068

0.1504 \({\pm }\)0.0038

0.1447 \({\pm }\) 0.0066

  1. Statistics of significantly worse\(^{(-)}\) and significantly better\(^{(+)}\) differences with p \(< 0.05^{*}\) and p\(< 0.01^{**}\) have been included. The symbols in the first column indicate significantly better differences between TM regions, while, in the model results columns, they indicate significantly worse differences between models. The Mean row at the bottom indicates mean errors across regions. Bold values show the minimum error between regions and models.
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