| 1. Title: MUSK "Clean2" database | | 2. Sources: | (a) Creators: AI Group at Arris Pharmaceutical Corporation | contact: David Chapman or Ajay Jain | Arris Pharmaceutical Corporation | 385 Oyster Point Blvd. | South San Francisco, CA 94080 | 415-737-8600 | zvona@arris.com, jain@arris.com | (b) Donor: Tom Dietterich | Department of Computer Science | Oregon State University | Corvallis, OR 97331 | 503-737-5559 | tgd@cs.orst.edu | (c) Date received: September 12, 1994 | | 3. Past Usage: | | (a) Dietterich, T. G., Jain, A., Lathrop, R., Lozano-Perez, T. (1994). | A comparison of dynamic reposing and tangent distance for drug | activity prediction. Advances in Neural Information Processing | Systems, 6. San Mateo, CA: Morgan Kaufmann. 216--223. | | The clean2 dataset included here is derived from the starting | poses employed in this paper. The paper reports the following | results: | | Algorithm: 20-fold XVAL: | 1-nearest neighbor (euclidean distance) 75% | neural network (standard poses) 75% | 1-nearest neighbor (tangent distance) 79% | neural network (dynamic reposing) 91% | | The tangent distance and dynamic reposing technique require | computation of the molecular surface, which cannot be done | using the feature vectors included in this data set. | | (b) Jain, A. N., Dietterich, T. G., Lathrop, R. H., | Chapman, D., Critchlow, R. E., Bauer, B. E., Webster, T. A., | Lozano-Perez, T. Compass: A shape-based machine learning tool for | drug design. Accepted for publication in Computer-Aided | Molecular Design. | | This paper describes the dynamic reposing technique in more | detail and reports the same result for dynamic reposing as | above. The paper also gives a complete description of each of | the 102 molecules in the data set. | | (c) Dietterich, T. G., Lathrop, R. H., Lozano-Perez, T. (submitted) | Solving the multiple-instance problem with axis-parallel rectangles. | Submitted to Artificial Intelligence. | | This paper describes a family of axis-parallel rectangle | algorithms and compares various approaches to the multiple | instance problem. It includes the following table: | | Algorithm TP FN FP TN errs %correct [CI] | iterated-discrim APR 30 9 2 61 11 89.2 [83.2--95.2] | GFS elim-kde APR 32 7 13 50 20 80.4 [72.7--88.1] | GFS elim-count APR 31 8 17 46 25 75.5 [67.1--83.8] | all-positive APR 34 5 23 40 28 72.6 [63.9--81.2] | backpropagation 16 23 10 53 33 67.7 [58.6--76.7] | GFS all-positive APR 37 2 32 31 34 66.7 [57.5--75.8] | most frequent class 0 39 0 63 39 61.8 [52.3--71.2] | C4.5 (pruned) 32 7 35 28 42 58.8 [49.3--68.4] | | key: TP = true positives | FN = false negatives | FP = false positives | TN = true negatives | errs = errors = FN+FP | %correct = 10-fold cross-validation %correct. | CI = 95% confidence interval on proportion of correct | predictions. | For explanations of the various algorithms, see the | paper. | | C4.5 and backprop were applied ignoring the multiple instance | problem (see below) during training, but obeying it during | testing. | | This paper also gives more details on the construction of the | data set. | | 4. Relevant Information: | This dataset describes a set of 102 molecules of which 39 are judged | by human experts to be musks and the remaining 63 molecules are | judged to be non-musks. The goal is to learn to predict whether | new molecules will be musks or non-musks. However, the 166 features | that describe these molecules depend upon the exact shape, or | conformation, of the molecule. Because bonds can rotate, a single | molecule can adopt many different shapes. To generate this data | set, all the low-energy conformations of the molecules were | generated to produce 6,598 conformations. Then, a feature vector | was extracted that describes each conformation. | | This many-to-one relationship between feature vectors and molecules | is called the "multiple instance problem". When learning a | classifier for this data, the classifier should classify a molecule | as "musk" if ANY of its conformations is classified as a musk. A | molecule should be classified as "non-musk" if NONE of its | conformations is classified as a musk. | | 5. Number of Instances 6,598 | | 6. Number of Attributes 168 plus the class. | | 7. For Each Attribute: | | Attribute: Description: | molecule_name: Symbolic name of each molecule. Musks have names such | as MUSK-188. Non-musks have names such as | NON-MUSK-jp13. | conformation_name: Symbolic name of each conformation. These | have the format MOL_ISO+CONF, where MOL is the | molecule number, ISO is the stereoisomer | number (usually 1), and CONF is the | conformation number. | f1 through f162: These are "distance features" along rays (see | paper cited above). The distances are | measured in hundredths of Angstroms. The | distances may be negative or positive, since | they are actually measured relative to an | origin placed along each ray. The origin was | defined by a "consensus musk" surface that is | no longer used. Hence, any experiments with | the data should treat these feature values as | lying on an arbitrary continuous scale. In | particular, the algorithm should not make any | use of the zero point or the sign of each | feature value. | f163: This is the distance of the oxygen atom in the | molecule to a designated point in 3-space. | This is also called OXY-DIS. | f164: OXY-X: X-displacement from the designated | point. | f165: OXY-Y: Y-displacement from the designated | point. | f166: OXY-Z: Z-displacement from the designated | point. | class: 0 => non-musk, 1 => musk | | Please note that the molecule_name and conformation_name attributes | should not be used to predict the class. | | 8. Missing Attribute Values: none. | | 9. Class Distribution: | Musks: 39 | Non-musks: 63 | 0,1. molecule_name: NON-MUSK-jp13,NON-MUSK-jp10,NON-MUSK-jf79,NON-MUSK-jf18,NON-MUSK-j97,NON-MUSK-j96,NON-MUSK-j90,NON-MUSK-j84,NON-MUSK-j83,NON-MUSK-j81,NON-MUSK-j148,NON-MUSK-j147,NON-MUSK-j146,NON-MUSK-j130,NON-MUSK-j129,NON-MUSK-j100,NON-MUSK-f209,NON-MUSK-f164,NON-MUSK-f161,NON-MUSK-f150,NON-MUSK-f146,NON-MUSK-362,NON-MUSK-361,NON-MUSK-360,NON-MUSK-358,NON-MUSK-338,NON-MUSK-334,NON-MUSK-332,NON-MUSK-328,NON-MUSK-327,NON-MUSK-326,NON-MUSK-320,NON-MUSK-319,NON-MUSK-318,NON-MUSK-309,NON-MUSK-308,NON-MUSK-305,NON-MUSK-297,NON-MUSK-296,NON-MUSK-295,NON-MUSK-290,NON-MUSK-289,NON-MUSK-288,NON-MUSK-286,NON-MUSK-271,NON-MUSK-270,NON-MUSK-253,NON-MUSK-252,NON-MUSK-251,NON-MUSK-249,NON-MUSK-244,NON-MUSK-233,NON-MUSK-232,NON-MUSK-226,NON-MUSK-220,NON-MUSK-216,NON-MUSK-210,NON-MUSK-208,NON-MUSK-207,NON-MUSK-200,NON-MUSK-199,NON-MUSK-197,NON-MUSK-192,MUSK-jf78,MUSK-jf67,MUSK-jf66,MUSK-jf59,MUSK-jf58,MUSK-jf47,MUSK-jf46,MUSK-jf17,MUSK-jf15,MUSK-j51,MUSK-j33,MUSK-f158,MUSK-f152,MUSK-344,MUSK-333,MUSK-331,MUSK-330,MUSK-323,MUSK-322,MUSK-321,MUSK-314,MUSK-306,MUSK-300,MUSK-294,MUSK-287,MUSK-284,MUSK-273,MUSK-256,MUSK-240,MUSK-238,MUSK-228,MUSK-224,MUSK-219,MUSK-217,MUSK-215,MUSK-214,MUSK-213,MUSK-212,MUSK-211. conformation_name: 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+73,j147_3+74,j147_3+75,j147_3+76,j147_3+77,j147_3+78,j147_3+79,j147_3+8,j147_3+80,j147_3+81,j147_3+82,j147_3+83,j147_3+84,j147_3+85,j147_3+86,j147_3+87,j147_3+88,j147_3+89,j147_3+9,j147_3+90,j147_3+91,j147_3+92,j147_3+93,j147_3+94,j147_3+95,j147_3+96,j147_3+97,j147_3+98,j147_3+99,j147_4+1,j147_4+10,j147_4+100,j147_4+101,j147_4+102,j147_4+103,j147_4+104,j147_4+105,j147_4+106,j147_4+107,j147_4+108,j147_4+109,j147_4+11,j147_4+110,j147_4+111,j147_4+112,j147_4+113,j147_4+114,j147_4+115,j147_4+116,j147_4+117,j147_4+118,j147_4+119,j147_4+12,j147_4+120,j147_4+121,j147_4+122,j147_4+123,j147_4+124,j147_4+125,j147_4+126,j147_4+127,j147_4+128,j147_4+129,j147_4+13,j147_4+130,j147_4+131,j147_4+132,j147_4+133,j147_4+134,j147_4+135,j147_4+136,j147_4+137,j147_4+138,j147_4+139,j147_4+14,j147_4+140,j147_4+141,j147_4+142,j147_4+143,j147_4+144,j147_4+145,j147_4+146,j147_4+147,j147_4+148,j147_4+149,j147_4+15,j147_4+150,j147_4+151,j147_4+152,j147_4+153,j147_4+154,j147_4+155,j147_4+156,j147_4+157,j147_4+158,j147_4+159,j147_4+16,j147_4+160,j147_4+161,j147_4+162,j147_4+163,j147_4+164,j147_4+165,j147_4+166,j147_4+167,j147_4+168,j147_4+169,j147_4+17,j147_4+170,j147_4+171,j147_4+172,j147_4+173,j147_4+174,j147_4+175,j147_4+176,j147_4+177,j147_4+178,j147_4+179,j147_4+18,j147_4+180,j147_4+181,j147_4+182,j147_4+183,j147_4+184,j147_4+185,j147_4+186,j147_4+187,j147_4+188,j147_4+189,j147_4+19,j147_4+190,j147_4+191,j147_4+192,j147_4+193,j147_4+194,j147_4+195,j147_4+196,j147_4+197,j147_4+198,j147_4+199,j147_4+2,j147_4+20,j147_4+200,j147_4+201,j147_4+202,j147_4+203,j147_4+204,j147_4+205,j147_4+206,j147_4+207,j147_4+208,j147_4+21,j147_4+22,j147_4+23,j147_4+24,j147_4+25,j147_4+26,j147_4+27,j147_4+28,j147_4+29,j147_4+3,j147_4+30,j147_4+31,j147_4+32,j147_4+33,j147_4+34,j147_4+35,j147_4+36,j147_4+37,j147_4+38,j147_4+39,j147_4+4,j147_4+40,j147_4+41,j147_4+42,j147_4+43,j147_4+44,j147_4+45,j147_4+46,j147_4+47,j147_4+48,j147_4+49,j147_4+5,j147_4+50,j147_4+51,j147_4+52,j147_4+53,j147_4+54,j147_4+55,j147_4+56,j147_4+57,j147_4+58,j147_4+59,j147_4+6,j147_4+60,j147_4+61,j147_4+62,j147_4+63,j147_4+64,j147_4+65,j147_4+66,j147_4+67,j147_4+68,j147_4+69,j147_4+7,j147_4+70,j147_4+71,j147_4+72,j147_4+73,j147_4+74,j147_4+75,j147_4+76,j147_4+77,j147_4+78,j147_4+79,j147_4+8,j147_4+80,j147_4+81,j147_4+82,j147_4+83,j147_4+84,j147_4+85,j147_4+86,j147_4+87,j147_4+88,j147_4+89,j147_4+9,j147_4+90,j147_4+91,j147_4+92,j147_4+93,j147_4+94,j147_4+95,j147_4+96,j147_4+97,j147_4+98,j147_4+99,j148_1+1,j148_1+2,j148_1+3,j148_1+4,j148_1+5,j148_1+6,j148_1+7,j148_1+8,j81_1+1,j81_1+2,j81_1+3,j81_1+4,j83_1+1,j83_1+2,j83_1+3,j83_1+4,j84_1+1,j84_1+2,j84_1+3,j84_1+4,j90_1+1,j90_1+10,j90_1+11,j90_1+12,j90_1+13,j90_1+14,j90_1+15,j90_1+16,j90_1+17,j90_1+18,j90_1+2,j90_1+3,j90_1+4,j90_1+5,j90_1+6,j90_1+7,j90_1+8,j90_1+9,j96_1+1,j97_1+1,jf18_1+1,jf18_1+2,jf18_1+3,jf18_1+4,jf79_1+1,jf79_1+2,jf79_1+3,jf79_1+4,jp10_1+1,jp10_1+2,jp10_1+3,jp10_1+4,jp10_1+5,jp13_1+1,jp13_1+10,jp13_1+11,jp13_1+12,jp13_1+13,jp13_1+14,jp13_1+15,jp13_1+16,jp13_1+17,jp13_1+18,jp13_1+19,jp13_1+2,jp13_1+20,jp13_1+21,jp13_1+22,jp13_1+23,jp13_1+24,jp13_1+25,jp13_1+26,jp13_1+27,jp13_1+28,jp13_1+29,jp13_1+3,jp13_1+30,jp13_1+31,jp13_1+32,jp13_1+4,jp13_1+5,jp13_1+6,jp13_1+7,jp13_1+8,jp13_1+9,jp13_2+1,jp13_2+10,jp13_2+11,jp13_2+12,jp13_2+13,jp13_2+14,jp13_2+15,jp13_2+16,jp13_2+17,jp13_2+18,jp13_2+19,jp13_2+2,jp13_2+20,jp13_2+21,jp13_2+22,jp13_2+23,jp13_2+24,jp13_2+25,jp13_2+26,jp13_2+27,jp13_2+28,jp13_2+29,jp13_2+3,jp13_2+30,jp13_2+31,jp13_2+4,jp13_2+5,jp13_2+6,jp13_2+7,jp13_2+8,jp13_2+9. f1: continuous. f2: continuous. f3: continuous. f4: continuous. f5: continuous. f6: continuous. f7: continuous. f8: continuous. f9: continuous. f10: continuous. f11: continuous. f12: continuous. f13: continuous. f14: continuous. f15: continuous. f16: continuous. f17: continuous. f18: continuous. f19: continuous. f20: continuous. f21: continuous. f22: continuous. f23: continuous. f24: continuous. f25: continuous. f26: continuous. f27: continuous. f28: continuous. f29: continuous. f30: continuous. f31: continuous. f32: continuous. f33: continuous. f34: continuous. f35: continuous. f36: continuous. f37: continuous. f38: continuous. f39: continuous. f40: continuous. f41: continuous. f42: continuous. f43: continuous. f44: continuous. f45: continuous. f46: continuous. f47: continuous. f48: continuous. f49: continuous. f50: continuous. f51: continuous. f52: continuous. f53: continuous. f54: continuous. f55: continuous. f56: continuous. f57: continuous. f58: continuous. f59: continuous. f60: continuous. f61: continuous. f62: continuous. f63: continuous. f64: continuous. f65: continuous. f66: continuous. f67: continuous. f68: continuous. f69: continuous. f70: continuous. f71: continuous. f72: continuous. f73: continuous. f74: continuous. f75: continuous. f76: continuous. f77: continuous. f78: continuous. f79: continuous. f80: continuous. f81: continuous. f82: continuous. f83: continuous. f84: continuous. f85: continuous. f86: continuous. f87: continuous. f88: continuous. f89: continuous. f90: continuous. f91: continuous. f92: continuous. f93: continuous. f94: continuous. f95: continuous. f96: continuous. f97: continuous. f98: continuous. f99: continuous. f100: continuous. f101: continuous. f102: continuous. f103: continuous. f104: continuous. f105: continuous. f106: continuous. f107: continuous. f108: continuous. f109: continuous. f110: continuous. f111: continuous. f112: continuous. f113: continuous. f114: continuous. f115: continuous. f116: continuous. f117: continuous. f118: continuous. f119: continuous. f120: continuous. f121: continuous. f122: continuous. f123: continuous. f124: continuous. f125: continuous. f126: continuous. f127: continuous. f128: continuous. f129: continuous. f130: continuous. f131: continuous. f132: continuous. f133: continuous. f134: continuous. f135: continuous. f136: continuous. f137: continuous. f138: continuous. f139: continuous. f140: continuous. f141: continuous. f142: continuous. f143: continuous. f144: continuous. f145: continuous. f146: continuous. f147: continuous. f148: continuous. f149: continuous. f150: continuous. f151: continuous. f152: continuous. f153: continuous. f154: continuous. f155: continuous. f156: continuous. f157: continuous. f158: continuous. f159: continuous. f160: continuous. f161: continuous. f162: continuous. f163: continuous. f164: continuous. f165: continuous. f166: continuous.