294 related articles for article (PubMed ID: 17629304)
21. Quantitative structure-property relationship study of n-octanol-water partition coefficients of some of diverse drugs using multiple linear regression.
Ghasemi J; Saaidpour S
Anal Chim Acta; 2007 Dec; 604(2):99-106. PubMed ID: 17996529
[TBL] [Abstract][Full Text] [Related]
22. Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure.
Bender A; Scheiber J; Glick M; Davies JW; Azzaoui K; Hamon J; Urban L; Whitebread S; Jenkins JL
ChemMedChem; 2007 Jun; 2(6):861-73. PubMed ID: 17477341
[TBL] [Abstract][Full Text] [Related]
23. Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules.
Shelley JC; Cholleti A; Frye LL; Greenwood JR; Timlin MR; Uchimaya M
J Comput Aided Mol Des; 2007 Dec; 21(12):681-91. PubMed ID: 17899391
[TBL] [Abstract][Full Text] [Related]
24. Presentation of a structurally diverse and commercially available drug data set for correlation and benchmarking studies.
Sköld C; Winiwarter S; Wernevik J; Bergström F; Engström L; Allen R; Box K; Comer J; Mole J; Hallberg A; Lennernäs H; Lundstedt T; Ungell AL; Karlén A
J Med Chem; 2006 Nov; 49(23):6660-71. PubMed ID: 17154497
[TBL] [Abstract][Full Text] [Related]
25. Computational prediction of oral drug absorption based on absorption rate constants in humans.
Linnankoski J; Mäkelä JM; Ranta VP; Urtti A; Yliperttula M
J Med Chem; 2006 Jun; 49(12):3674-81. PubMed ID: 16759110
[TBL] [Abstract][Full Text] [Related]
26. New QSPR study for the prediction of aqueous solubility of drug-like compounds.
Duchowicz PR; Talevi A; Bruno-Blanch LE; Castro EA
Bioorg Med Chem; 2008 Sep; 16(17):7944-55. PubMed ID: 18701302
[TBL] [Abstract][Full Text] [Related]
27. In silico toxicology for the pharmaceutical sciences.
Valerio LG
Toxicol Appl Pharmacol; 2009 Dec; 241(3):356-70. PubMed ID: 19716836
[TBL] [Abstract][Full Text] [Related]
28. Contribution of solid-state properties to the aqueous solubility of drugs.
Wassvik CM; Holmén AG; Bergström CA; Zamora I; Artursson P
Eur J Pharm Sci; 2006 Nov; 29(3-4):294-305. PubMed ID: 16949802
[TBL] [Abstract][Full Text] [Related]
29. pK(a) prediction from "Quantum Chemical Topology" descriptors.
Harding AP; Wedge DC; Popelier PL
J Chem Inf Model; 2009 Aug; 49(8):1914-24. PubMed ID: 19630371
[TBL] [Abstract][Full Text] [Related]
30. A fully computational model for predicting percutaneous drug absorption.
Neumann D; Kohlbacher O; Merkwirth C; Lengauer T
J Chem Inf Model; 2006; 46(1):424-9. PubMed ID: 16426076
[TBL] [Abstract][Full Text] [Related]
31. In silico prediction of drug solubility: 4. Will simple potentials suffice?
Lüder K; Lindfors L; Westergren J; Nordholm S; Persson R; Pedersen M
J Comput Chem; 2009 Sep; 30(12):1859-71. PubMed ID: 19115279
[TBL] [Abstract][Full Text] [Related]
32. Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery.
Puranen JS; Vainio MJ; Johnson MS
J Comput Chem; 2010 Jun; 31(8):1722-32. PubMed ID: 20020481
[TBL] [Abstract][Full Text] [Related]
33. Overview of the SAMPL6 pK
Işık M; Rustenburg AS; Rizzi A; Gunner MR; Mobley DL; Chodera JD
J Comput Aided Mol Des; 2021 Feb; 35(2):131-166. PubMed ID: 33394238
[TBL] [Abstract][Full Text] [Related]
34. [Strategy of molecular design of drugs: the unification of macro-properties and micro-structures of a molecule].
Guo ZR
Yao Xue Xue Bao; 2008 Mar; 43(3):227-33. PubMed ID: 18630256
[TBL] [Abstract][Full Text] [Related]
35. Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization.
Nigsch F; Bender A; van Buuren B; Tissen J; Nigsch E; Mitchell JB
J Chem Inf Model; 2006; 46(6):2412-22. PubMed ID: 17125183
[TBL] [Abstract][Full Text] [Related]
36. Very fast empirical prediction and rationalization of protein pKa values.
Li H; Robertson AD; Jensen JH
Proteins; 2005 Dec; 61(4):704-21. PubMed ID: 16231289
[TBL] [Abstract][Full Text] [Related]
37. Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.
Klamt A; Eckert F; Hornig M; Beck ME; Bürger T
J Comput Chem; 2002 Jan; 23(2):275-81. PubMed ID: 11924739
[TBL] [Abstract][Full Text] [Related]
38. Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.
Hughes LD; Palmer DS; Nigsch F; Mitchell JB
J Chem Inf Model; 2008 Jan; 48(1):220-32. PubMed ID: 18186622
[TBL] [Abstract][Full Text] [Related]
39. FURSMASA: a new approach to rapid scoring functions that uses a MD-averaged potential energy grid and a solvent-accessible surface area term with parameters GA fit to experimental data.
Pearlman DA; Rao BG; Charifson P
Proteins; 2008 May; 71(3):1519-38. PubMed ID: 18300249
[TBL] [Abstract][Full Text] [Related]
40. [Physico-chemical profiling of centrally acting molecules for prediction of pharmacokinetic properties].
Deák K
Acta Pharm Hung; 2008; 78(3):110-20. PubMed ID: 18986088
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
