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Structure–activity relationship

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The large number of synthetic organic chemicals currently in production presents a major challenge for timely collection of detailed environmental data on each compound. The concept of structure biodegradability relationships (SBR) has been applied to explain variability in persistence among organic
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There can be no reasonable doubt that a relation exists between the physiological action of a substance and its chemical composition ... we are not aware that any approach has been made to the statement of a law connecting the physiological action of a substance with its chemical
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of several chemical classes, with resulting general themes, such as halogens generally conferring persistence under aerobic conditions. Subsequently, more quantitative approaches have been developed using principles of QSAR and often accounting for the role of
146:(1868). "V.—On the Connection between Chemical Constitution and Physiological Action. Part. I.—On the Physiological Action of the Salts of the Ammonium Bases, derived from Strychnia, Brucia, Thebaia, Codeia, Morphia, and Nicotia". 78:
chemicals in the environment. Early attempts generally consisted of examining the degradation of a homologous series of structurally related compounds under identical conditions with a complex "universal"
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The analysis of SAR enables the determination of the chemical group responsible for evoking a target biological effect in the organism. This allows modification of the effect or the
184:(1869). "XX.—On the Connection between Chemical Constitution and Physiological Action. Part II.—On the Physiological Action of the Ammonium Bases derived from Atropia and Conia". 281:
Mani, S.V.; Connell, D.W.; Braddock, R.D. (1991). "Structure activity relationships for the prediction of biodegradability of environmental pollutants".
115: 66: 82:, typically derived from numerous sources. This approach revealed that the nature and positions of substituents affected the apparent 246:
Alexander, Martin; Lustigman, Bonnie K. (1966). "Effect of chemical structure on microbial degradation of substituted benzenes".
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This method was refined to build mathematical relationships between the chemical structure and the biological activity, known as
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to insert new chemical groups into the biomedical compound and test the modifications for their biological effects.
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Sims, Gerald K.; Sommers, Lee E. (1986). "Biodegradation of pyridine derivatives in soil suspensions".
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Relationship between a compound's chemical structure and its biological activity
318: 294: 197: 159: 332: 120: 79: 224: 259: 88: 69:(QSAR). A related term is structure affinity relationship (SAFIR). 72: 54:(typically a drug) by changing its chemical structure. 280: 245: 330: 186:Transactions of the Royal Society of Edinburgh 148:Transactions of the Royal Society of Edinburgh 67:quantitative structure–activity relationships 116:Quantitative structure–activity relationship 210: 176: 138: 248:Journal of Agricultural and Food Chemistry 283:Critical Reviews in Environmental Control 73:Structure-biodegradability relationship 331: 213:Environmental Toxicology and Chemistry 91:(bioavailability) in chemical fate. 35:. This idea was first presented by 13: 111:Conformation activity relationship 27:) is the relationship between the 14: 350: 312: 21:structure–activity relationship 274: 239: 204: 170: 132: 1: 126: 7: 319:Molecular Property Explorer 94: 43:at least as early as 1868. 10: 355: 295:10.1080/10643389109388416 198:10.1017/S0080456800035377 160:10.1017/S0080456800028155 101:Combinatorial chemistry 225:10.1002/etc.5620050601 182:Fraser, Thomas Richard 144:Fraser, Thomas Richard 58:use the techniques of 31:of a molecule and its 178:Brown, Alexander Crum 140:Brown, Alexander Crum 41:Thomas Richard Fraser 37:Alexander Crum Brown 339:Medicinal chemistry 260:10.1021/jf60146a022 33:biological activity 60:chemical synthesis 56:Medicinal chemists 52:bioactive compound 29:chemical structure 346: 307: 306: 289:(3–4): 217–236. 278: 272: 271: 243: 237: 236: 208: 202: 201: 174: 168: 167: 136: 84:biodegradability 354: 353: 349: 348: 347: 345: 344: 343: 329: 328: 315: 310: 279: 275: 244: 240: 209: 205: 175: 171: 137: 133: 129: 97: 75: 17: 12: 11: 5: 352: 342: 341: 327: 326: 321: 314: 313:External links 311: 309: 308: 273: 254:(4): 410–413. 238: 219:(6): 503–509. 203: 192:(2): 693–739. 169: 154:(1): 151–203. 130: 128: 125: 124: 123: 118: 113: 108: 103: 96: 93: 74: 71: 15: 9: 6: 4: 3: 2: 351: 340: 337: 336: 334: 325: 322: 320: 317: 316: 304: 300: 296: 292: 288: 284: 277: 269: 265: 261: 257: 253: 249: 242: 234: 230: 226: 222: 218: 214: 207: 199: 195: 191: 187: 183: 179: 173: 166: 165:constitution. 161: 157: 153: 149: 145: 141: 135: 131: 122: 121:Pharmacophore 119: 117: 114: 112: 109: 107: 104: 102: 99: 98: 92: 90: 85: 81: 70: 68: 63: 61: 57: 53: 49: 44: 42: 38: 34: 30: 26: 22: 286: 282: 276: 251: 247: 241: 216: 212: 206: 189: 185: 172: 163: 151: 147: 134: 76: 64: 45: 24: 20: 18: 162:. extract: 324:QSAR World 127:References 333:Category 303:95802805 268:98668501 233:93976768 106:Congener 95:See also 89:sorption 80:inoculum 48:potency 301:  266:  231:  299:S2CID 264:S2CID 229:S2CID 50:of a 39:and 19:The 291:doi 256:doi 221:doi 194:doi 156:doi 25:SAR 335:: 297:. 287:21 285:. 262:. 252:14 250:. 227:. 215:. 190:25 188:. 180:; 152:25 150:. 142:; 305:. 293:: 270:. 258:: 235:. 223:: 217:5 200:. 196:: 158:: 23:(

Index

chemical structure
biological activity
Alexander Crum Brown
Thomas Richard Fraser
potency
bioactive compound
Medicinal chemists
chemical synthesis
quantitative structure–activity relationships
inoculum
biodegradability
sorption
Combinatorial chemistry
Congener
Conformation activity relationship
Quantitative structure–activity relationship
Pharmacophore
Brown, Alexander Crum
Fraser, Thomas Richard
doi
10.1017/S0080456800028155
Brown, Alexander Crum
Fraser, Thomas Richard
doi
10.1017/S0080456800035377
doi
10.1002/etc.5620050601
S2CID
93976768
doi

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