| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry
|
Beck, Michael Edmund
|
|
|
|
4 |
p. 493-503
|
artikel
|
| 2 |
A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach
|
Arslan, Evrim
|
|
|
|
4 |
p. 463-470
|
artikel
|
| 3 |
A branch-and-bound method for optimal atom-type assignmentin de novo ligand design
|
N.P. Todorov
|
|
1998
|
|
4 |
p. 335-335
1 p.
|
artikel
|
| 4 |
A collaborative environment for developing and validating predictive tools for protein biophysical characteristics
|
Johnston, Michael A.
|
|
2012
|
|
4 |
p. 387-396
|
artikel
|
| 5 |
A comparative study of family-specific protein–ligand complex affinity prediction based on random forest approach
|
Wang, Yu
|
|
2014
|
|
4 |
p. 349-360
|
artikel
|
| 6 |
A giant’s shoulders: a Perspective from Professor Norman L. Allinger
|
Stouch, Terry R.
|
|
2011
|
|
4 |
p. 293-294
|
artikel
|
| 7 |
Alignment-independent technique for 3D QSAR analysis
|
Wilkes, Jon G.
|
|
2016
|
|
4 |
p. 331-345
|
artikel
|
| 8 |
A mechanism-based 3D-QSAR approach for classification and prediction of acetylcholinesterase inhibitory potency of organophosphate and carbamate analogs
|
Lee, Sehan
|
|
2016
|
|
4 |
p. 347-363
|
artikel
|
| 9 |
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols
|
Ming-Ju Huang
|
|
2001
|
|
4 |
p. 323-333
11 p.
|
artikel
|
| 10 |
Analysis of Fasligand interactions using a molecular model of the receptorligand interface
|
Jürgen Bajorath
|
|
1999
|
|
4 |
p. 409-418
10 p.
|
artikel
|
| 11 |
Analysis of SM8 and Zap TK calculations and their geometric sensitivity
|
Ellingson, Benjamin A.
|
|
2010
|
|
4 |
p. 335-342
|
artikel
|
| 12 |
An Effective Simulation of Aqueous Micellar Aggregates by Computational Models
|
Angelini, Guido
|
|
2005
|
|
4 |
p. 259-269
|
artikel
|
| 13 |
A pharmacophore model for NK2 antagonist comprising compounds from several structurally diverse classes
|
Anders Poulsen
|
|
2002
|
|
4 |
p. 273-286
14 p.
|
artikel
|
| 14 |
App-etite for change
|
Warr, Wendy A.
|
|
2014
|
|
4 |
p. 297-303
|
artikel
|
| 15 |
A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery
|
Aliagas, Ignacio
|
|
2015
|
|
4 |
p. 327-338
|
artikel
|
| 16 |
As-Rigid-As-Possible molecular interpolation paths
|
Nguyen, Minh Khoa
|
|
2017
|
|
4 |
p. 403-417
|
artikel
|
| 17 |
Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge
|
Işık, Mehtap
|
|
|
|
4 |
p. 335-370
|
artikel
|
| 18 |
Assessing the performance of three resveratrol in binding with SIRT1 by molecular dynamics simulation and MM/GBSA methods: the weakest binding of resveratrol 3 to SIRT1 triggers a possibility of dissociation from its binding site
|
Chen, Han
|
|
2019
|
|
4 |
p. 437-446
|
artikel
|
| 19 |
Assessing the stability of free-energy perturbation calculations by performing variations in the method
|
Manzoni, Francesco
|
|
2018
|
|
4 |
p. 529-536
|
artikel
|
| 20 |
Association of Cytochrome P450 Enzymes is a Determining Factor in their Catalytic Activity
|
Hazai, Eszter
|
|
2005
|
|
4 |
p. 271-285
|
artikel
|
| 21 |
AZT acts as an anti-influenza nucleotide triphosphate targeting the catalytic site of A/PR/8/34/H1N1 RNA dependent RNA polymerase
|
Pagadala, Nataraj Sekhar
|
|
2019
|
|
4 |
p. 387-404
|
artikel
|
| 22 |
AZT acts as an anti-influenza nucleotide triphosphate targeting the catalytic site of A/PR/8/34/H1N1 RNA dependent RNA polymerase
|
Pagadala, Nataraj Sekhar
|
|
|
|
4 |
p. 387-404
|
artikel
|
| 23 |
Bayesian molecular design with a chemical language model
|
Ikebata, Hisaki
|
|
2017
|
|
4 |
p. 379-391
|
artikel
|
| 24 |
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge
|
Gallicchio, Emilio
|
|
2015
|
|
4 |
p. 315-325
|
artikel
|
| 25 |
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand
|
Gibb, Corinne L. D.
|
|
2013
|
|
4 |
p. 319-325
|
artikel
|
| 26 |
Binding of the Zn2+ ion to ferric uptake regulation protein from E. coli and the competition with Fe2+ binding: a molecular modeling study of the effect on DNA binding and conformational changes of Fur
|
Jabour, Salih
|
|
2008
|
|
4 |
p. 199-208
|
artikel
|
| 27 |
Blind prediction of HIV integrase binding from the SAMPL4 challenge
|
Mobley, David L.
|
|
2014
|
|
4 |
p. 327-345
|
artikel
|
| 28 |
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method
|
Muddana, Hari S.
|
|
2014
|
|
4 |
p. 463-474
|
artikel
|
| 29 |
Blind prediction test of free energies of hydration with COSMO-RS
|
Klamt, Andreas
|
|
2010
|
|
4 |
p. 357-360
|
artikel
|
| 30 |
Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors
|
Marrero-Ponce, Yovani
|
|
2007
|
|
4 |
p. 167-188
|
artikel
|
| 31 |
Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach
|
Fenza, Armida Di
|
|
2007
|
|
4 |
p. 207-221
|
artikel
|
| 32 |
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
|
Warr, Wendy A.
|
|
2009
|
|
4 |
p. 195-198
|
artikel
|
| 33 |
ChemGPS-NPWeb: chemical space navigation online
|
Rosén, Josefin
|
|
2008
|
|
4 |
p. 253-259
|
artikel
|
| 34 |
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis
|
Plöger, Tobias A.
|
|
|
|
4 |
p. 505-516
|
artikel
|
| 35 |
Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4
|
Voet, Arnout R. D.
|
|
2014
|
|
4 |
p. 363-373
|
artikel
|
| 36 |
Comparative molecular field analysis of artemisinin derivatives:Ab initio versus semiempirical optimized structures
|
Somsak Tonmunphean
|
|
1998
|
|
4 |
p. 397-397
1 p.
|
artikel
|
| 37 |
Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens
|
Tiikkainen, Pekka
|
|
2008
|
|
4 |
p. 227-239
|
artikel
|
| 38 |
Comparison of three GPCR structural templates for modeling of the P2Y12 nucleotide receptor
|
Deflorian, Francesca
|
|
2011
|
|
4 |
p. 329-338
|
artikel
|
| 39 |
Computational analysis of EBNA1 “druggability” suggests novel insights for Epstein-Barr virus inhibitor design
|
Gianti, Eleonora
|
|
2016
|
|
4 |
p. 285-303
|
artikel
|
| 40 |
Computational Studies and Drug Design for HIV-1 Reverse Transcriptase Inhibitors of 3′,4′-di-O-(S)-camphanoyl-(+)-cis-Khellactone (DCK) Analogs
|
Chen, Hai-feng
|
|
2005
|
|
4 |
p. 243-258
|
artikel
|
| 41 |
Conformational analysis of a farnesyltransferase peptide inhibitor, CVIM
|
Louis Carlacci
|
|
2000
|
|
4 |
p. 369-382
14 p.
|
artikel
|
| 42 |
Conformational analysis of six- and twelve-memberedring compounds by molecular dynamics
|
Inge Thøger Christensen
|
|
1997
|
|
4 |
p. 385-394
10 p.
|
artikel
|
| 43 |
Conformational energy penalties of protein-bound ligands
|
Jonas Boström
|
|
1998
|
|
4 |
p. 383-383
1 p.
|
artikel
|
| 44 |
Converging free energies of binding in cucurbit[7]uril and octa-acid host–guest systems from SAMPL4 using expanded ensemble simulations
|
Monroe, Jacob I.
|
|
2014
|
|
4 |
p. 401-415
|
artikel
|
| 45 |
COSMO-RS: A novel view to physiological solvation and partition questions
|
Andreas Klamt
|
|
2001
|
|
4 |
p. 355-365
11 p.
|
artikel
|
| 46 |
COSMO-RS based predictions for the SAMPL6 logP challenge
|
Loschen, Christoph
|
|
|
|
4 |
p. 385-392
|
artikel
|
| 47 |
Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope
|
Hermann, Markus R.
|
|
|
|
4 |
p. 531-539
|
artikel
|
| 48 |
Cyclophosphamides as hypoxia-activated diffusible cytotoxins: A theoretical study
|
Jian Hui Wu
|
|
2000
|
|
4 |
p. 307-316
10 p.
|
artikel
|
| 49 |
Deciphering structure, function and mechanism of Plasmodium IspD homologs from their evolutionary imprints
|
Chellapandi, P.
|
|
2019
|
|
4 |
p. 419-436
|
artikel
|
| 50 |
Design and synthesis of type-III mimetics of ShK toxin
|
Jonathan B. Baell
|
|
2002
|
|
4 |
p. 245-262
18 p.
|
artikel
|
| 51 |
Development and validation of an improved algorithm for overlaying flexible molecules
|
Taylor, Robin
|
|
2012
|
|
4 |
p. 451-472
|
artikel
|
| 52 |
Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
|
Gavaghan, Claire L.
|
|
2007
|
|
4 |
p. 189-206
|
artikel
|
| 53 |
Differentiation of , , and opioid receptor agonists based on pharmacophore development and computed physicochemical properties
|
Marta Filizola
|
|
2001
|
|
4 |
p. 297-307
11 p.
|
artikel
|
| 54 |
Discovery of novel inhibitors of human galactokinase by virtual screening
|
Hu, Xin
|
|
2019
|
|
4 |
p. 405-417
|
artikel
|
| 55 |
Discovery of novel polyamine analogs with anti-protozoal activity by computer guided drug repositioning
|
Alberca, Lucas N.
|
|
2016
|
|
4 |
p. 305-321
|
artikel
|
| 56 |
Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors
|
Caballero, Julio
|
|
2011
|
|
4 |
p. 349-369
|
artikel
|
| 57 |
3D-QSAR methods on the basis of ligandreceptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands
|
Juan José Lozano
|
|
2000
|
|
4 |
p. 341-353
13 p.
|
artikel
|
| 58 |
3D-QSAR study of hallucinogenic phenylalkylamines by using CoMFA approach
|
Zhang, Zhuoyong
|
|
2006
|
|
4 |
p. 145-153
|
artikel
|
| 59 |
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates
|
Small, Meagan C.
|
|
2017
|
|
4 |
p. 349-363
|
artikel
|
| 60 |
Editorial special issue on “Quantum Mechanics in Industry”
|
Göller, Andreas H.
|
|
|
|
4 |
p. 397-398
|
artikel
|
| 61 |
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score
|
Morita, Rikuri
|
|
|
|
4 |
p. 217-225
|
artikel
|
| 62 |
Electron affinities of p-benzoquinone, p-benzoquinone imine andp-benzoquinone diimine, and spin densities of their p-benzosemiq
|
Yitbarek H. Mariam
|
|
1997
|
|
4 |
p. 345-356
12 p.
|
artikel
|
| 63 |
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory
|
Kast, Stefan M.
|
|
2010
|
|
4 |
p. 355
|
artikel
|
| 64 |
Evaluation of a novel infrared range vibration-based descriptor (EVA) forQSAR studies. 1. General application
|
David B. Turner
|
|
1997
|
|
4 |
p. 409-422
14 p.
|
artikel
|
| 65 |
Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge
|
Hogues, Hervé
|
|
2014
|
|
4 |
p. 417-427
|
artikel
|
| 66 |
Fast prediction and visualization of protein binding pockets with PASS
|
G. Patrick Brady Jr.
|
|
2000
|
|
4 |
p. 383-401
19 p.
|
artikel
|
| 67 |
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
|
Mikulskis, Paulius
|
|
2014
|
|
4 |
p. 375-400
|
artikel
|
| 68 |
HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures
|
Anderson Coser Gaudio
|
|
2002
|
|
4 |
p. 287-295
9 p.
|
artikel
|
| 69 |
5-HT1A receptor pharmacophores to screen for off-target activity of α1-adrenoceptor antagonists
|
Ngo, Tony
|
|
2013
|
|
4 |
p. 305-319
|
artikel
|
| 70 |
Identification and energetic ranking of possibledocking sites for pterin on dihydrofolate reductase
|
Andrey A. Bliznyuk
|
|
1998
|
|
4 |
p. 325-333
9 p.
|
artikel
|
| 71 |
Identification of ligands that target the HCV-E2 binding site on CD81
|
Olaby, Reem Al
|
|
2013
|
|
4 |
p. 337-346
|
artikel
|
| 72 |
Identification of ligands that target the HCV-E2 binding site on CD81
|
Olaby, Reem Al
|
|
|
|
4 |
p. 337-346
|
artikel
|
| 73 |
Identification of novel small molecule TGF-β antagonists using structure-based drug design
|
Wang, Hao
|
|
2013
|
|
4 |
p. 365-372
|
artikel
|
| 74 |
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation
|
Hsu, Wei-Tse
|
|
|
|
4 |
p. 313-328
|
artikel
|
| 75 |
Improvement of multi-task learning by data enrichment: application for drug discovery
|
Sosnina, Ekaterina A.
|
|
|
|
4 |
p. 183-200
|
artikel
|
| 76 |
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis
|
Tripathi, Shubhandra
|
|
2018
|
|
4 |
p. 559-572
|
artikel
|
| 77 |
Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen A
|
Gao, Jian
|
|
2018
|
|
4 |
p. 547-557
|
artikel
|
| 78 |
In-silico guided discovery of novel CCR9 antagonists
|
Zhang, Xin
|
|
2018
|
|
4 |
p. 573-582
|
artikel
|
| 79 |
In silico identification of novel ligands for G-quadruplex in the c-MYC promoter
|
Kang, Hyun-Jin
|
|
2014
|
|
4 |
p. 339-348
|
artikel
|
| 80 |
In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies
|
Prajapati, Rameshwar
|
|
2013
|
|
4 |
p. 347-363
|
artikel
|
| 81 |
In-silico Screening using Flexible Ligand Binding Pockets: A Molecular Dynamics-based Approach
|
Sivanesan, Dakshanamurthy
|
|
2005
|
|
4 |
p. 213-228
|
artikel
|
| 82 |
Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases
|
Maitarad, Phornphimon
|
|
2009
|
|
4 |
p. 241-252
|
artikel
|
| 83 |
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
|
Peat, Thomas S.
|
|
2014
|
|
4 |
p. 347-362
|
artikel
|
| 84 |
Introducing the ‘active search’ method for iterative virtual screening
|
Garnett, Roman
|
|
2015
|
|
4 |
p. 305-314
|
artikel
|
| 85 |
Investigations on the E/Z-isomerism of neonicotinoids
|
Schindler, Michael
|
|
|
|
4 |
p. 517-529
|
artikel
|
| 86 |
Ligand-based virtual screening under partial shape constraints
|
Behren, Mathias M. von
|
|
2017
|
|
4 |
p. 335-347
|
artikel
|
| 87 |
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
|
Morawietz, Tobias
|
|
|
|
4 |
p. 557-586
|
artikel
|
| 88 |
Machine learning study for the prediction of transdermal peptide
|
Jung, Eunkyoung
|
|
2011
|
|
4 |
p. 339-347
|
artikel
|
| 89 |
Mixed QM/MM molecular electrostatic potentials
|
Begoña Hernández
|
|
2000
|
|
4 |
p. 329-339
11 p.
|
artikel
|
| 90 |
MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn
|
Taylor, Mackenzie
|
|
|
|
4 |
p. 167-182
|
artikel
|
| 91 |
Modelling a 3D structure for EgDf1 from shape Echinococcusgranulosus: putative epitopes, phosphorylationmotifs and ligand
|
M. Paulino
|
|
1998
|
|
4 |
p. 351-351
1 p.
|
artikel
|
| 92 |
Modelling of the binding site of the human m1 muscarinic receptor:Experimental validation and refinement
|
Hélène Bourdon
|
|
1997
|
|
4 |
p. 317-332
16 p.
|
artikel
|
| 93 |
Molecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling
|
Pérez-Castillo, Yunierkis
|
|
2011
|
|
4 |
p. 371-393
|
artikel
|
| 94 |
Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase
|
Graf, Michael M. H.
|
|
2013
|
|
4 |
p. 295-304
|
artikel
|
| 95 |
Molecular modeling study of the differential ligandreceptor interaction at the , and opioid receptors
|
Marta Filizola
|
|
1999
|
|
4 |
p. 397-407
11 p.
|
artikel
|
| 96 |
Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin analogues
|
Afroz Alam, Md.
|
|
2008
|
|
4 |
p. 209-225
|
artikel
|
| 97 |
MOOCers and shakers and chemistry course takers
|
Warr, Wendy A.
|
|
2016
|
|
4 |
p. 281-284
|
artikel
|
| 98 |
Multiple automatic base selection: Proteinligand docking based onincremental construction without manual intervention
|
Matthias Rarey
|
|
1997
|
|
4 |
p. 369-384
16 p.
|
artikel
|
| 99 |
Non-zero Lennard-Jones parameters for the Toukan–Rahman water model: more accurate calculations of the solvation free energy of organic substances
|
Nikitin, Alexei
|
|
|
|
4 |
p. 437-441
|
artikel
|
| 100 |
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
|
Hudson, Phillip S.
|
|
|
|
4 |
p. 263-277
|
artikel
|
| 101 |
Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge
|
Işık, Mehtap
|
|
|
|
4 |
p. 405-420
|
artikel
|
| 102 |
On the active site of mononuclear B1 metallo β-lactamases: a computational study
|
Sgrignani, Jacopo
|
|
2012
|
|
4 |
p. 425-435
|
artikel
|
| 103 |
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers
|
Levine, Daniel S.
|
|
|
|
4 |
p. 417-431
|
artikel
|
| 104 |
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
|
Soteras, Ignacio
|
|
2010
|
|
4 |
p. 281-291
|
artikel
|
| 105 |
Predicting DPP-IV inhibitors with machine learning approaches
|
Cai, Jie
|
|
2017
|
|
4 |
p. 393-402
|
artikel
|
| 106 |
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
|
Klimovich, Pavel V.
|
|
2010
|
|
4 |
p. 307-316
|
artikel
|
| 107 |
Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields
|
Ding, Ye
|
|
|
|
4 |
p. 421-435
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