-
1
-
-
84887072391
-
-
Accelrys Software Inc
-
Accelrys Software Inc: Pipeline Pilot 8.5. 2012.
-
(2012)
Pipeline Pilot 8.5
-
-
-
2
-
-
79953115330
-
-
Berlin Heidelberg: Springer
-
Berthold MR, Cebron N, Dill F, Gabriel TR, Kötter T, Meinl T, Ohl P, Sieb C, Thiel K, Wiswedel B: KNIME: The Konstanz information miner, Studies in Classification, Data Analysis, and Knowledge Organization. Berlin Heidelberg: Springer; 2008.
-
(2008)
KNIME: The Konstanz Information Miner, Studies in Classification, Data Analysis, and Knowledge Organization
-
-
Berthold, M.R.1
Cebron, N.2
Dill, F.3
Gabriel, T.R.4
Kötter, T.5
Meinl, T.6
Ohl, P.7
Sieb, C.8
Thiel, K.9
Wiswedel, B.10
-
3
-
-
84865126690
-
Scientific workflow systems: Pipeline pilot and KNIME
-
Warr W: Scientific workflow systems: Pipeline pilot and KNIME. J Comput-Aided Mol Des 2012, 26(7):801-804.
-
(2012)
J Comput-Aided Mol des
, vol.26
, Issue.7
, pp. 801-804
-
-
Warr, W.1
-
4
-
-
42449116643
-
Software for rapid prototyping in the pharmaceutical and biotechnology industries
-
Kappler M: Software for rapid prototyping in the pharmaceutical and biotechnology industries. Curr Opin Drug Discov Dev 2008, 11(3):389-392. (Pubitemid 351572449)
-
(2008)
Current Opinion in Drug Discovery and Development
, vol.11
, Issue.3
, pp. 389-392
-
-
Kappler, M.A.1
-
5
-
-
0024664539
-
SMILES. 2. Algorithm for generation of unique SMILES notation
-
Weininger D, Weininger A, Weininger J: SMILES. 2. Algorithm for generation of unique SMILES notation. J Chem Inf Comput Sci 1989, 29(2):97-101.
-
(1989)
J Chem Inf Comput Sci
, vol.29
, Issue.2
, pp. 97-101
-
-
Weininger, D.1
Weininger, A.2
Weininger, J.3
-
6
-
-
84876725194
-
InChI - The worldwide chemical structure identifier standard
-
Heller S, McNaught A, Stein S, Tchekhovskoi D, Pletnev I: InChI - the worldwide chemical structure identifier standard. J Cheminform 2013, 5:7.
-
(2013)
J Cheminform
, vol.5
, pp. 7
-
-
Heller, S.1
McNaught, A.2
Stein, S.3
Tchekhovskoi, D.4
Pletnev, I.5
-
7
-
-
84555177559
-
NAOMI - On the almost trivial task of readingmolecules from different file formats
-
Urbaczek S, Kolodzik A, Fischer R, Lippert T, Heuser S, Groth I, Schulz-Gasch T, Rarey M: NAOMI - On the almost trivial task of readingmolecules from different file formats. J Chem Inf Model 2011, 51(12):3199-3207.
-
(2011)
J Chem Inf Model
, vol.51
, Issue.12
, pp. 3199-3207
-
-
Urbaczek, S.1
Kolodzik, A.2
Fischer, R.3
Lippert, T.4
Heuser, S.5
Groth, I.6
Schulz-Gasch, T.7
Rarey, M.8
-
8
-
-
84873048374
-
Reading PDB Perception of molecules from 3D atomic coordinates
-
Urbaczek S, Kolodzik A, Groth I, Heuser S, Rarey M: Reading PDB Perception of molecules from 3D atomic coordinates. J Chem Inf Model 2013, 53(1):76-87.
-
(2013)
J Chem Inf Model
, vol.53
, Issue.1
, pp. 76-87
-
-
Urbaczek, S.1
Kolodzik, A.2
Groth, I.3
Heuser, S.4
Rarey, M.5
-
9
-
-
0001509942
-
Prediction of physicochemical parameters by atomic contributions
-
Wildman SA, Crippen GM: Prediction of physicochemical parameters by atomic contributions. J Chem Inf Comput Sci 1999, 39(5):868-873.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, Issue.5
, pp. 868-873
-
-
Wildman, S.A.1
Crippen, G.M.2
-
10
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
DOI 10.1016/S0169-409X(00)00129-0, PII S0169409X00001290
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001, 46(1-3):3-26. (Pubitemid 33653411)
-
(2000)
Advanced Drug Delivery Reviews
, vol.46
, Issue.1-3
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
11
-
-
84864264343
-
Directory of useful decoys, enhanced (DUD-E): Better ligands and decoys for better Benchmarking
-
Mysinger M, Carchia M, Irwin J, Shoichet B: Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better Benchmarking. JMed Chem 2012, 55(14):6582-6594.
-
(2012)
J Med Chem
, vol.55
, Issue.14
, pp. 6582-6594
-
-
Mysinger, M.1
Carchia, M.2
Irwin, J.3
Shoichet, B.4
-
12
-
-
84887053308
-
-
DUD-E. [Data set as SDF downloaded on 2013-02-01]
-
DUD-E. [http://dude.docking.org/] [Data set as SDF downloaded on 2013-02-01].
-
-
-
-
13
-
-
4544344217
-
Ligand Depot: A data warehouse for ligands bound to macromolecules
-
DOI 10.1093/bioinformatics/bth214
-
Feng Z, Chen L, Maddula H, Akcan O, Oughtred R, Berman H, Westbrook J: Ligand Depot: a data warehouse for ligands bound to macromolecules. Bioinformatics 2004, 20(13):2153-2155. (Pubitemid 39236573)
-
(2004)
Bioinformatics
, vol.20
, Issue.13
, pp. 2153-2155
-
-
Feng, Z.1
Chen, L.2
Maddula, H.3
Akcan, O.4
Oughtred, R.5
Berman, H.M.6
Westbrook, J.7
-
14
-
-
84887120506
-
-
Ligand Expo. [Data set as SMILES (CACTVS with stereo) last accessed on 2013-02-01]
-
Ligand Expo. [http://ligand-expo.rcsb.org/] [Data set as SMILES (CACTVS with stereo) last accessed on 2013-02-01].
-
-
-
-
15
-
-
0033954256
-
The protein data bank
-
Berman H, Westbrook J, Feng Z, Gilliland G, Bhat T, Weissig H, Shindyalov I, Bourne P: The protein data bank. Nucleic Acids Res 2000, 28(1):235-242. (Pubitemid 30047768)
-
(2000)
Nucleic Acids Research
, vol.28
, Issue.1
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
16
-
-
78651287426
-
DrugBank 3.0: A comprehensive resource for 'omics' research on drugs
-
Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo A, Wishart D: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res 2011, 39(suppl 1):D1035-D1041.
-
(2011)
Nucleic Acids Res
, vol.39
, Issue.SUPPL. 1
-
-
Knox, C.1
Law, V.2
Jewison, T.3
Liu, P.4
Ly, S.5
Frolkis, A.6
Pon, A.7
Banco, K.8
Mak, C.9
Neveu, V.10
Djoumbou, Y.11
Eisner, R.12
Guo, A.13
Wishart, D.14
-
17
-
-
84887086697
-
-
DrugBank. [Data set with approved drugs as SDF downloaded on 2013-02-01]
-
DrugBank. [http://www.drugbank.ca/] [Data set with approved drugs as SDF downloaded on 2013-02-01].
-
-
-
-
18
-
-
54949108677
-
Chapter 12 PubChem: Integrated platform of smallmolecules and biological activities
-
Elsevier
-
Bolton E, Wang Y, Thiessen P, Bryant S, Elsevier: Chapter 12 PubChem: Integrated platform of smallmolecules and biological activities. Annu Rep Comput Chem 2008, 4:217-241.
-
(2008)
Annu Rep Comput Chem
, vol.4
, pp. 217-241
-
-
Bolton, E.1
Wang, Y.2
Thiessen, P.3
Bryant, S.4
-
19
-
-
84887032074
-
-
Data set as SDF downloaded on 2012-20-09
-
PubChem Substance. [http://www.ncbi.nlm.nih.gov/pcsubstance] [Data set as SDF downloaded on 2012-20-09].
-
-
-
-
20
-
-
84887036540
-
-
Data set as SDF downloaded on 2012-20-09
-
eMolecules. [http://www.emolecules.com/] [Data set as SDF downloaded on 2012-20-09].
-
EMolecules
-
-
|