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 |
artikel |
108 |
Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs
|
Öeren, Mario |
|
|
|
4 |
p. 541-555 |
artikel |
109 |
Prediction and interpretation of the lipophilicity of small peptides
|
Visconti, Alessia |
|
2015 |
|
4 |
p. 361-370 |
artikel |
110 |
Prediction of binding constants of protein ligands: A fast methodfor the prioritization of hits obtained from de novo design or 3Ddatabase search programs
|
Hans-Joachim Böhm |
|
1998 |
|
4 |
p. 309-309 1 p. |
artikel |
111 |
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
|
Ribeiro, Raphael F. |
|
2010 |
|
4 |
p. 317-333 |
artikel |
112 |
Prediction of SAMPL4 host–guest binding affinities using funnel metadynamics
|
Hsiao, Ya-Wen |
|
2014 |
|
4 |
p. 443-454 |
artikel |
113 |
Prediction of tautomer ratios by embedded-cluster integral equation theory
|
Kast, Stefan M. |
|
2010 |
|
4 |
p. 343-353 |
artikel |
114 |
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations
|
Zamora, William J. |
|
|
|
4 |
p. 443-451 |
artikel |
115 |
Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge
|
Meunier, Alexandre |
|
2010 |
|
4 |
p. 361-372 |
artikel |
116 |
Protein–ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes
|
Raschka, Sebastian |
|
2018 |
|
4 |
p. 511-528 |
artikel |
117 |
QSAR workbench: automating QSAR modeling to drive compound design
|
Cox, Richard |
|
2013 |
|
4 |
p. 321-336 |
artikel |
118 |
Quantitative Structure–activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using the k Nearest Neighbor Method and QSAR-based Database Mining
|
Medina-Franco, Jose Luis |
|
2005 |
|
4 |
p. 229-242 |
artikel |
119 |
Quantum chemical studies on tautomerism of barbituric acid in gas phase and in solution
|
K. Senthilkumar |
|
2002 |
|
4 |
p. 263-272 10 p. |
artikel |
120 |
Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
|
Tielker, Nicolas |
|
|
|
4 |
p. 453-472 |
artikel |
121 |
Quantum probability ranking principle for ligand-based virtual screening
|
Al-Dabbagh, Mohammed Mumtaz |
|
2017 |
|
4 |
p. 365-378 |
artikel |
122 |
QXP: Powerful, rapid computer algorithms for structure-based drugdesign
|
Colin Mcmartin |
|
1997 |
|
4 |
p. 333-344 12 p. |
artikel |
123 |
Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge
|
Purisima, Enrico O. |
|
2010 |
|
4 |
p. 373-383 |
artikel |
124 |
Recovery of known T-cell epitopes by computational scanning of a viral genome
|
Antoine Logean |
|
2002 |
|
4 |
p. 229-243 15 p. |
artikel |
125 |
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
|
Udvarhelyi, Anikó |
|
|
|
4 |
p. 399-415 |
artikel |
126 |
Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments
|
Fabrizio Manetti |
|
2000 |
|
4 |
p. 355-368 14 p. |
artikel |
127 |
Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach
|
Meelua, Wijitra |
|
|
|
4 |
p. 279-289 |
artikel |
128 |
SAMPL2 and continuum modeling
|
Nicholls, Anthony |
|
2010 |
|
4 |
p. 293-306 |
artikel |
129 |
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches
|
Procacci, Piero |
|
|
|
4 |
p. 371-384 |
artikel |
130 |
SAMPL2 challenge: prediction of solvation energies and tautomer ratios
|
Skillman, A. Geoffrey |
|
2010 |
|
4 |
p. 257-258 |
artikel |
131 |
SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges
|
Riquelme, Maximiliano |
|
|
|
4 |
p. 327-334 |
artikel |
132 |
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction
|
Grosjean, Harold |
|
|
|
4 |
p. 291-311 |
artikel |
133 |
Scoring proteinprotein docked structures based on the balance and tightness of binding
|
Y.H. Yu |
|
2004 |
|
4 |
p. 251-260 10 p. |
artikel |
134 |
Sialyldisaccharide conformations: a molecular dynamics perspective
|
Selvin, Jeyasigamani F. A. |
|
2012 |
|
4 |
p. 375-385 |
artikel |
135 |
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation
|
Ge, Haixia |
|
2019 |
|
4 |
p. 447-459 |
artikel |
136 |
Solvent effects on dimeric self-association of 2-pyrrolidinone: An ab initio study
|
Hülya Yekeler |
|
2001 |
|
4 |
p. 287-295 9 p. |
artikel |
137 |
Sparse QSAR modelling methods for therapeutic and regenerative medicine
|
Winkler, David A. |
|
2018 |
|
4 |
p. 497-509 |
artikel |
138 |
Statistics in molecular modeling: a summary
|
Nicholls, Anthony |
|
2016 |
|
4 |
p. 279-280 |
artikel |
139 |
Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study
|
Kulkarni, Ravindra G. |
|
2006 |
|
4 |
p. 155-166 |
artikel |
140 |
Structural analysis of the KGD sequence loop of barbourin, an IIb3-specific disintegrin
|
Hervé Minoux |
|
2000 |
|
4 |
p. 317-327 11 p. |
artikel |
141 |
Structural dynamics of native and V260E mutant C-terminal domain of HIV-1 integrase
|
Sangeetha, Balasubramanian |
|
2015 |
|
4 |
p. 371-385 |
artikel |
142 |
Structural insights into transient receptor potential vanilloid type 1 (TRPV1) from homology modeling, flexible docking, and mutational studies
|
Lee, Jin Hee |
|
2011 |
|
4 |
p. 317-327 |
artikel |
143 |
Structural insights of a PI3K/mTOR dual inhibitor with the morpholino-triazine scaffold
|
Takeda, Takako |
|
2016 |
|
4 |
p. 323-330 |
artikel |
144 |
Structural mechanism of Fab domain dissociation as a measure of interface stability
|
Pomarici, Nancy D. |
|
|
|
4 |
p. 201-215 |
artikel |
145 |
Structure-based design of oxygen-linked macrocyclic kinase inhibitors: discovery of SB1518 and SB1578, potent inhibitors of Janus kinase 2 (JAK2) and Fms-like tyrosine kinase-3 (FLT3)
|
Poulsen, Anders |
|
2012 |
|
4 |
p. 437-450 |
artikel |
146 |
Substrate recognition by norovirus polymerase: microsecond molecular dynamics study
|
Maláč, Kamil |
|
2013 |
|
4 |
p. 373-388 |
artikel |
147 |
Substructure and whole molecule approaches for calculating logP
|
Raimund Mannhold |
|
2001 |
|
4 |
p. 337-354 18 p. |
artikel |
148 |
Tautomeric equilibria in 8-oxopurines:Implications for mutagenicity
|
Divi Venkateswarlu |
|
1998 |
|
4 |
p. 373-373 1 p. |
artikel |
149 |
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
|
Borbulevych, Oleg Y. |
|
|
|
4 |
p. 433-451 |
artikel |
150 |
Thermodynamic aspects of hydrophobicity and biological QSAR
|
Ki H. Kim |
|
2001 |
|
4 |
p. 367-380 14 p. |
artikel |
151 |
The SAMPL2 blind prediction challenge: introduction and overview
|
Geballe, Matthew T. |
|
2010 |
|
4 |
p. 259-279 |
artikel |
152 |
The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory
|
Tielker, Nicolas |
|
|
|
4 |
p. 453-461 |
artikel |
153 |
The SAMPL4 host–guest blind prediction challenge: an overview
|
Muddana, Hari S. |
|
2014 |
|
4 |
p. 305-317 |
artikel |
154 |
The search for a new model structure of -Factor XIIa
|
Elsa S. Henriques |
|
2001 |
|
4 |
p. 309-322 14 p. |
artikel |
155 |
The state of the guanosine nucleotide allosterically affects the interfaces of tubulin in protofilament
|
André, Joseph R. |
|
2012 |
|
4 |
p. 397-407 |
artikel |
156 |
Three-dimensional modelling of human cytochrome P450 1A2and its interaction with caffeine and MeIQ
|
J.J. Lozano |
|
1997 |
|
4 |
p. 395-408 14 p. |
artikel |
157 |
Time-efficient flexible superposition of medium-sized molecules
|
Christian Lemmen |
|
1997 |
|
4 |
p. 357-368 12 p. |
artikel |
158 |
Towards a converged strategy for including microsolvation in reaction mechanism calculations
|
Sure, Rebecca |
|
|
|
4 |
p. 473-492 |
artikel |
159 |
Toward the identification of the cardiac cGMPinhibited-phosphodiesterase catalytic site
|
Paola Fossa |
|
1998 |
|
4 |
p. 361-361 1 p. |
artikel |
160 |
Understanding molecular structure from molecular mechanics
|
Allinger, Norman L. |
|
2011 |
|
4 |
p. 295-316 |
artikel |
161 |
Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol–water log P blind challenge
|
Wang, Shuzhe |
|
|
|
4 |
p. 393-403 |
artikel |
162 |
Very empirical treatment of solvation and entropy: a force field derived from LogPo/w
|
Glen Eugene Kellogg |
|
2001 |
|
4 |
p. 381-393 13 p. |
artikel |
163 |
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge
|
Gallicchio, Emilio |
|
2014 |
|
4 |
p. 475-490 |
artikel |
164 |
Virtual screening of the SAMPL4 blinded HIV integrase inhibitors dataset
|
Colas, Claire |
|
2014 |
|
4 |
p. 455-462 |
artikel |
165 |
Virtual screening using a conformationally flexible target protein: models for ligand binding to p38α MAPK
|
Vinh, Natalie B. |
|
2012 |
|
4 |
p. 409-423 |
artikel |
166 |
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein–ligand binding challenge
|
Perryman, Alexander L. |
|
2014 |
|
4 |
p. 429-441 |
artikel |
167 |
WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound
|
Hunt, Peter A. |
|
2018 |
|
4 |
p. 537-546 |
artikel |