DOI: 10.1021/jm701407x. Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process

Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process

10.1021/jm701407x

Crossref journal-article

American Chemical Society (ACS)

Journal of Medicinal Chemistry (316)

Bibliography

Lamanna, C., Bellini, M., Padova, A., Westerberg, G., & Maccari, L. (2008). Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process. Journal of Medicinal Chemistry, 51(10), 2891â2897.

Authors 5

Claudia Lamanna (first)
Marta Bellini (additional)
Alessandro Padova (additional)
Goran Westerberg (additional)
Laura Maccari (additional)

References 31 Referenced 71

10.1016/j.drudis.2006.09.002 / Drug Discovery Today by Bhattachar S. N. (2006)
Maccari, L.; Andreini, M.; Benn, A.; Cesari, L.; Coniglio, S.; Fruscoloni, D.; Paoli, F.; Padova, A.Rational Approach to the Selection of a Diverse Set of Compounds for in Vitro Screening against CNS Therapeutic Targets Utilizing Nucleo, a Cheminformatic and Modelling Platform. Manuscript submitted.
10.1021/ci049909h / J. Chem. Inf. Comput. Sci. by Bergstrom C. A. S. (2004)
10.1021/ci600205g / J. Chem. Inf. Model. by Schwaighofer A. (2007)
10.1021/ci9901338 / J. Chem. Inf. Comput. Sci. by Huuskonen J. (2000)
10.1002/qsar.200330822 / QSAR Comb. Sci by Yan A. (2003)
10.1021/ci034006u / J. Chem. Inf. Comput. Sci. by Wegner J. K. (2003)
10.1021/ci025590u / J. Chem. Inf. Comput. Sci. by Yan A. (2003)
10.1021/ci010289j / J. Chem. Inf. Comput. Sci. by Liu R. (2001)
10.1021/ci010363y / J. Chem. Inf. Comput. Sci. by Bruneau P. (2001)
10.1021/ci010323u / J. Chem. Inf. Comput. Sci. by Yaffe D. (2001)
10.1021/ci0202685 / J. Chem. Inf. Comput. Sci. by Engkvist O. (2002)
10.1023/B:jcam.0000030031.81235.05 / J. Comput.-Aided Mol. Des. by Yan A. (2004)
10.1002/qsar.200410011 / QSAR Comb. Sci. by Frohlich H. (2004)
10.1021/ci034107s / J. Chem. Inf. Comput. Sci. by Lind P. (2003)
10.1023/A:1026195503465 / Pharm. Res. by Xia X. (2003)
Eriksson, L.; Johansson, E.; Kettameg-Wold, N.; Wold, S.PLS In Multi and Megavariate Data Analysis Using Projection Methods (PCA & PLS);Umetrics AB.:Umea, Sweden,1999; pp69−112.
10.1016/S0928-0987(00)00162-7 / Eur. J. Pharm. Sci. by Cruciani G. (2000)
10.1021/ci049797u / J. Chem. Inf. Model. by Catana C. (2005)
10.1021/ci034243x / J. Chem. Inf. Comput. Sci. by Delaney J. S. (2004)
{'key': 'ref21/cit21', 'volume-title': 'Stone, Classification and Regression Trees', 'author': 'Breiman L.', 'year': '1984'} / Stone, Classification and Regression Trees by Breiman L. (1984)
10.1016/S0169-409X(96)00423-1 / Adv. Drug Delivery Rev. by Lipinski C. A. (1997)
10.1021/jm020017n / J. Med. Chem. by Veber D. F. (2002)
10.1021/ci600312d / J. Chem. Inf. Model. by Zhao Y. H. (2007)
10.1021/jm030191r / J. Med. Chem. by Seidler J. (2003)
Bellini, M.; Caradonna, N.; Coniglio, S.; Grava, C.; Marcucci, K.; Turlizzi, E.; Zanelli, U.; Westerberg, G.Compact Living. Combining High Throughput and High Content ADMET Profiling in a 30m2Laboratory. Presented at thePharmaceutical Sciences World Congress,2007.
10.1016/j.ddtec.2004.08.011 / Drug Discovery Today: Technol. by Kerns E. H. (2004)
Schrodinger, Quatro House, Frimley Road, Camberley GU16 7ER, U.K. (http://www.schrodinger.com).
Software and documentation from Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121-3752 (http://www.accelrys.com/).
http://openbabel.sourceforge.net.
10.1002/etc.5620150205 / Environ. Toxicol. Chem. by Meylan W. M. (1996)

Dates

Type	When
Created	17 years, 4 months ago (April 18, 2008, 1 a.m.)
Deposited	2 years, 5 months ago (March 5, 2023, 7:51 p.m.)
Indexed	4 weeks ago (Aug. 2, 2025, 12:27 a.m.)
Issued	17 years, 4 months ago (April 18, 2008)
Published	17 years, 4 months ago (April 18, 2008)
Published Online	17 years, 4 months ago (April 18, 2008)
Published Print	17 years, 3 months ago (May 1, 2008)

Funders 0

None

BibTeX

@article{Lamanna_2008, title={Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process}, volume={51}, ISSN={1520-4804}, url={http://dx.doi.org/10.1021/jm701407x}, DOI={10.1021/jm701407x}, number={10}, journal={Journal of Medicinal Chemistry}, publisher={American Chemical Society (ACS)}, author={Lamanna, Claudia and Bellini, Marta and Padova, Alessandro and Westerberg, Goran and Maccari, Laura}, year={2008}, month=apr, pages={2891–2897} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        2
      ]
    ],
    "date-time": "2025-08-02T04:27:27Z",
    "timestamp": 1754108847593
  },
  "reference-count": 31,
  "publisher": "American Chemical Society (ACS)",
  "issue": "10",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2008,
        5,
        1
      ]
    ]
  },
  "DOI": "10.1021/jm701407x",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2008,
        4,
        18
      ]
    ],
    "date-time": "2008-04-18T05:00:33Z",
    "timestamp": 1208494833000
  },
  "page": "2891-2897",
  "source": "Crossref",
  "is-referenced-by-count": 71,
  "title": "Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process",
  "prefix": "10.1021",
  "volume": "51",
  "author": [
    {
      "given": "Claudia",
      "family": "Lamanna",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Siena Biotech S.p.A., Via Fiorentina 1, 53100, Siena, Italy"
        }
      ]
    },
    {
      "given": "Marta",
      "family": "Bellini",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Siena Biotech S.p.A., Via Fiorentina 1, 53100, Siena, Italy"
        }
      ]
    },
    {
      "given": "Alessandro",
      "family": "Padova",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Siena Biotech S.p.A., Via Fiorentina 1, 53100, Siena, Italy"
        }
      ]
    },
    {
      "given": "Goran",
      "family": "Westerberg",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Siena Biotech S.p.A., Via Fiorentina 1, 53100, Siena, Italy"
        }
      ]
    },
    {
      "given": "Laura",
      "family": "Maccari",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Siena Biotech S.p.A., Via Fiorentina 1, 53100, Siena, Italy"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2008,
        4,
        18
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "crossref",
      "first-page": "1012",
      "DOI": "10.1016/j.drudis.2006.09.002",
      "volume": "11",
      "author": "Bhattachar S. N.",
      "year": "2006",
      "journal-title": "Drug Discovery Today"
    },
    {
      "key": "ref2/cit2",
      "unstructured": "Maccari, L.; Andreini, M.; Benn, A.; Cesari, L.; Coniglio, S.; Fruscoloni, D.; Paoli, F.; Padova, A.Rational Approach to the Selection of a Diverse Set of Compounds for in Vitro Screening against CNS Therapeutic Targets Utilizing Nucleo, a Cheminformatic and Modelling Platform. Manuscript submitted."
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "1477",
      "DOI": "10.1021/ci049909h",
      "volume": "44",
      "author": "Bergstrom C. A. S.",
      "year": "2004",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "407",
      "DOI": "10.1021/ci600205g",
      "volume": "47",
      "author": "Schwaighofer A.",
      "year": "2007",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "773",
      "DOI": "10.1021/ci9901338",
      "volume": "40",
      "author": "Huuskonen J.",
      "year": "2000",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "821",
      "DOI": "10.1002/qsar.200330822",
      "volume": "22",
      "author": "Yan A.",
      "year": "2003",
      "journal-title": "QSAR Comb. Sci"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "1077",
      "DOI": "10.1021/ci034006u",
      "volume": "43",
      "author": "Wegner J. K.",
      "year": "2003",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "429",
      "DOI": "10.1021/ci025590u",
      "volume": "43",
      "author": "Yan A.",
      "year": "2003",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "1633",
      "DOI": "10.1021/ci010289j",
      "volume": "41",
      "author": "Liu R.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "1605",
      "DOI": "10.1021/ci010363y",
      "volume": "41",
      "author": "Bruneau P.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "1177",
      "DOI": "10.1021/ci010323u",
      "volume": "41",
      "author": "Yaffe D.",
      "year": "2001",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "1247",
      "DOI": "10.1021/ci0202685",
      "volume": "42",
      "author": "Engkvist O.",
      "year": "2002",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "75",
      "DOI": "10.1023/B:jcam.0000030031.81235.05",
      "volume": "18",
      "author": "Yan A.",
      "year": "2004",
      "journal-title": "J. Comput.-Aided Mol. Des."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "311",
      "DOI": "10.1002/qsar.200410011",
      "volume": "23",
      "author": "Frohlich H.",
      "year": "2004",
      "journal-title": "QSAR Comb. Sci."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "1855",
      "DOI": "10.1021/ci034107s",
      "volume": "43",
      "author": "Lind P.",
      "year": "2003",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "1634",
      "DOI": "10.1023/A:1026195503465",
      "volume": "20",
      "author": "Xia X.",
      "year": "2003",
      "journal-title": "Pharm. Res."
    },
    {
      "key": "ref17/cit17",
      "unstructured": "Eriksson, L.; Johansson, E.; Kettameg-Wold, N.; Wold, S.PLS In Multi and Megavariate Data Analysis Using Projection Methods (PCA & PLS);Umetrics AB.:Umea, Sweden,1999; pp69\u2212112."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "S29",
      "DOI": "10.1016/S0928-0987(00)00162-7",
      "volume": "11",
      "author": "Cruciani G.",
      "year": "2000",
      "journal-title": "Eur. J. Pharm. Sci."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "170",
      "DOI": "10.1021/ci049797u",
      "volume": "45",
      "author": "Catana C.",
      "year": "2005",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "1000",
      "DOI": "10.1021/ci034243x",
      "volume": "44",
      "author": "Delaney J. S.",
      "year": "2004",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ref21/cit21",
      "volume-title": "Stone, Classification and Regression Trees",
      "author": "Breiman L.",
      "year": "1984"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "3",
      "DOI": "10.1016/S0169-409X(96)00423-1",
      "volume": "23",
      "author": "Lipinski C. A.",
      "year": "1997",
      "journal-title": "Adv. Drug Delivery Rev."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "2615",
      "DOI": "10.1021/jm020017n",
      "volume": "45",
      "author": "Veber D. F.",
      "year": "2002",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "170",
      "DOI": "10.1021/ci600312d",
      "volume": "47",
      "author": "Zhao Y. H.",
      "year": "2007",
      "journal-title": "J. Chem. Inf. Model."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "4477",
      "DOI": "10.1021/jm030191r",
      "volume": "46",
      "author": "Seidler J.",
      "year": "2003",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "ref26/cit26",
      "unstructured": "Bellini, M.; Caradonna, N.; Coniglio, S.; Grava, C.; Marcucci, K.; Turlizzi, E.; Zanelli, U.; Westerberg, G.Compact Living. Combining High Throughput and High Content ADMET Profiling in a 30m2Laboratory. Presented at thePharmaceutical Sciences World Congress,2007."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "343",
      "DOI": "10.1016/j.ddtec.2004.08.011",
      "volume": "4",
      "author": "Kerns E. H.",
      "year": "2004",
      "journal-title": "Drug Discovery Today: Technol."
    },
    {
      "key": "ref28/cit28",
      "unstructured": "Schrodinger, Quatro House, Frimley Road, Camberley GU16 7ER, U.K. (http://www.schrodinger.com)."
    },
    {
      "key": "ref29/cit29",
      "unstructured": "Software and documentation from Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121-3752 (http://www.accelrys.com/)."
    },
    {
      "key": "ref30/cit30",
      "unstructured": "http://openbabel.sourceforge.net."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "100",
      "DOI": "10.1002/etc.5620150205",
      "volume": "15",
      "author": "Meylan W. M.",
      "year": "1996",
      "journal-title": "Environ. Toxicol. Chem."
    }
  ],
  "container-title": "Journal of Medicinal Chemistry",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jm701407x",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        3,
        6
      ]
    ],
    "date-time": "2023-03-06T00:51:25Z",
    "timestamp": 1678063885000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jm701407x"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2008,
        4,
        18
      ]
    ]
  },
  "references-count": 31,
  "journal-issue": {
    "issue": "10",
    "published-print": {
      "date-parts": [
        [
          2008,
          5,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jm701407x"
  ],
  "URL": "http://dx.doi.org/10.1021/jm701407x",
  "relation": {},
  "ISSN": [
    "0022-2623",
    "1520-4804"
  ],
  "subject": [],
  "container-title-short": "J. Med. Chem.",
  "published": {
    "date-parts": [
      [
        2008,
        4,
        18
      ]
    ]
  }
}