| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational analysis of the binding mode of closantel as inhibitor of the Onchocerca volvulus chitinase: insights on macrofilaricidal drug design
|
Segura-Cabrera, Aldo
|
|
2011
|
|
12 |
p. 1107-1119
|
artikel
|
| 2 |
Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer
|
Murthy, J. Narashima
|
|
2005
|
|
12 |
p. 857-870
|
artikel
|
| 3 |
A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents
|
Sarmah, Amrit
|
|
2014
|
|
12 |
p. 1153-1173
|
artikel
|
| 4 |
A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches
|
Shepphird, Jennifer K.
|
|
2006
|
|
12 |
p. 763-771
|
artikel
|
| 5 |
An atomistic model of passive membrane permeability: application to a series of FDA approved drugs
|
Kalyanaraman, Chakrapani
|
|
2007
|
|
12 |
p. 675-679
|
artikel
|
| 6 |
An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets
|
Olson, Brian
|
|
|
|
12 |
p. 1219-1228
|
artikel
|
| 7 |
A novel view of modelling interactions between synthetic and biological polymers via docking
|
Tsvetkov, Vladimir B.
|
|
2012
|
|
12 |
p. 1369-1388
|
artikel
|
| 8 |
Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
|
X. Gironés
|
|
2001
|
|
12 |
p. 1053-1063
11 p.
|
artikel
|
| 9 |
Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targets
|
Bélgamo, Julián A.
|
|
|
|
12 |
p. 1275-1288
|
artikel
|
| 10 |
Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information
|
Pereira, Tiago O.
|
|
|
|
12 |
p. 791-806
|
artikel
|
| 11 |
AstexViewerTM : a visualisation aid for structure-based drug design
|
Michael J. Hartshorn
|
|
2002
|
|
12 |
p. 871-881
11 p.
|
artikel
|
| 12 |
A structure-based design approach for the identification of novel inhibitors: application to an alanine racemase
|
Gabriela Iurcu Mustata
|
|
2002
|
|
12 |
p. 935-953
19 p.
|
artikel
|
| 13 |
Atomistic computer simulations on multi-loaded PAMAM dendrimers: a comparison of amine- and hydroxyl-terminated dendrimers
|
Badalkhani-Khamseh, Farideh
|
|
2017
|
|
12 |
p. 1097-1111
|
artikel
|
| 14 |
Author Index Volume 18, 2004
|
|
|
2005
|
|
12 |
p. 811-813
|
artikel
|
| 15 |
A well deserved honor: Yvonne Martin, 2009 recipient of the Herman Skolnik Award
|
Stouch, Terry Richard
|
|
2009
|
|
12 |
p. 829-830
|
artikel
|
| 16 |
Best practices for repurposing studies
|
Lewis, Richard A.
|
|
|
|
12 |
p. 1189-1193
|
artikel
|
| 17 |
Biased retrieval of chemical series in receptor-based virtual screening
|
Brooijmans, Natasja
|
|
2010
|
|
12 |
p. 1053-1062
|
artikel
|
| 18 |
Bioactive focus in conformational ensembles: a pluralistic approach
|
Habgood, Matthew
|
|
2017
|
|
12 |
p. 1073-1083
|
artikel
|
| 19 |
Blinded prediction of protein–ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4
|
Zou, Junjie
|
|
|
|
12 |
p. 1021-1029
|
artikel
|
| 20 |
Blowing a breath of fresh share on data
|
Warr, Wendy A.
|
|
2016
|
|
12 |
p. 1143-1147
|
artikel
|
| 21 |
Calculating physical properties of organic compounds for environmental modeling from molecular structure
|
Hilal, S. H.
|
|
2007
|
|
12 |
p. 693-708
|
artikel
|
| 22 |
CAL3JHH: a Java program to calculate the vicinal coupling constants (3JH,H) of organic molecules
|
Aguirre-Valderrama, Alonso
|
|
2008
|
|
12 |
p. 907-914
|
artikel
|
| 23 |
CAL3JHH: a Java program to calculate the vicinal coupling constants (3JH,H) of organic molecules
|
Aguirre-Valderrama, Alonso
|
|
|
|
12 |
p. 907-914
|
artikel
|
| 24 |
Cardio-vascular safety beyond hERG: in silico modelling of a guinea pig right atrium assay
|
Fenu, Luca A.
|
|
2009
|
|
12 |
p. 883-895
|
artikel
|
| 25 |
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery
|
Sherborne, Bradley
|
|
2016
|
|
12 |
p. 1139-1141
|
artikel
|
| 26 |
Combined QSAR and molecule docking studies on predicting P-glycoprotein inhibitors
|
Tan, Wen
|
|
2013
|
|
12 |
p. 1067-1073
|
artikel
|
| 27 |
Combining fragment docking with graph theory to improve ligand docking for homology model structures
|
Sarfaraz, Sara
|
|
|
|
12 |
p. 1237-1259
|
artikel
|
| 28 |
Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies
|
Hatmal, Ma’mon M.
|
|
2016
|
|
12 |
p. 1149-1163
|
artikel
|
| 29 |
Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists
|
Krueger, Bjoern A.
|
|
2009
|
|
12 |
p. 869-881
|
artikel
|
| 30 |
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
|
El Khoury, Léa
|
|
|
|
12 |
p. 1011-1020
|
artikel
|
| 31 |
Compilation and physicochemical classification analysis of a diverse hERG inhibition database
|
Didziapetris, Remigijus
|
|
2016
|
|
12 |
p. 1175-1188
|
artikel
|
| 32 |
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant
|
Liu, Xiao
|
|
|
|
12 |
p. 879-894
|
artikel
|
| 33 |
Computational insights into the selectivity mechanism of APP-IP over matrix metalloproteinases
|
Geng, Lingling
|
|
2012
|
|
12 |
p. 1327-1342
|
artikel
|
| 34 |
Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study
|
Jaradat, Nour Jamal
|
|
|
|
12 |
p. 659-678
|
artikel
|
| 35 |
Computation of 3D queries for ROCS based virtual screens
|
Tawa, Gregory J.
|
|
2009
|
|
12 |
p. 853-868
|
artikel
|
| 36 |
Conformational analysis of thioglycoside derivatives of histo-blood group ABH antigens using an ab initio-derived reparameterization of MM4: implications for design of non-hydrolysable mimetics
|
Strino, Francesco
|
|
2009
|
|
12 |
p. 845-852
|
artikel
|
| 37 |
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
|
Stylianakis, Ioannis
|
|
|
|
12 |
p. 607-656
|
artikel
|
| 38 |
Contents of Volume 18, 2004
|
|
|
2005
|
|
12 |
p. 819-824
|
artikel
|
| 39 |
Contents of Volume 18, 2004
|
|
|
2005
|
|
12 |
p. 815-818
|
artikel
|
| 40 |
Cooperative and structural relationships of the trimeric Spike with infectivity and antibody escape of the strains Delta (B.1.617.2) and Omicron (BA.2, BA.5, and BQ.1)
|
de Souza, Anacleto Silva
|
|
|
|
12 |
p. 585-606
|
artikel
|
| 41 |
Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study
|
Jaradat, Nour Jamal
|
|
|
|
12 |
p. 679
|
artikel
|
| 42 |
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
|
Stylianakis, Ioannis
|
|
|
|
12 |
p. 657
|
artikel
|
| 43 |
Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench
|
Margiotta, Enrico
|
|
2018
|
|
12 |
p. 1337-1346
|
artikel
|
| 44 |
DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology
|
Yonchev, Dimitar
|
|
|
|
12 |
p. 1207-1218
|
artikel
|
| 45 |
DemQSAR: predicting human volume of distribution and clearance of drugs
|
Demir-Kavuk, Ozgur
|
|
2011
|
|
12 |
p. 1121-1133
|
artikel
|
| 46 |
Design and synthesis of type-III mimetics of -conotoxin GVIA
|
Jonathan B. Baell
|
|
2001
|
|
12 |
p. 1119-1136
18 p.
|
artikel
|
| 47 |
Design of new imidazole derivatives with anti-HCMV activity: QSAR modeling, synthesis and biological testing
|
Kovalishyn, Vasyl
|
|
|
|
12 |
p. 1177-1187
|
artikel
|
| 48 |
Development and application of hybrid structure based method for efficient screening of ligands binding to G-protein coupled receptors
|
Kortagere, Sandhya
|
|
2006
|
|
12 |
p. 789-802
|
artikel
|
| 49 |
Development of in silico models for human liver microsomal stability
|
Lee, Pil H.
|
|
2007
|
|
12 |
p. 665-673
|
artikel
|
| 50 |
Development of purely structure-based pharmacophores for the topoisomerase I-DNA-ligand binding pocket
|
Drwal, Malgorzata N.
|
|
2013
|
|
12 |
p. 1037-1049
|
artikel
|
| 51 |
Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide
|
Iwaoka, Michio
|
|
2017
|
|
12 |
p. 1039-1052
|
artikel
|
| 52 |
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays
|
Zhang, Qianqian
|
|
|
|
12 |
p. 695-706
|
artikel
|
| 53 |
Discovery of small molecules binding to the normal conformation of prion by combining virtual screening and multiple biological activity evaluation methods
|
Li, Lanlan
|
|
2017
|
|
12 |
p. 1053-1062
|
artikel
|
| 54 |
Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening
|
Maria I. Zavodszky
|
|
2002
|
|
12 |
p. 883-902
20 p.
|
artikel
|
| 55 |
3D-QSAR studies and molecular docking on [5-(4-amino-1H-benzoimidazol-2-yl)-furan-2-yl]-phosphonic acid derivatives as fructose-1,6-biphophatase inhibitors
|
Lan, Ping
|
|
2010
|
|
12 |
p. 993-1008
|
artikel
|
| 56 |
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU
|
Santos-Martins, Diogo
|
|
|
|
12 |
p. 1071-1081
|
artikel
|
| 57 |
Druggability of methyl-lysine binding sites
|
Santiago, C.
|
|
2011
|
|
12 |
p. 1171-1178
|
artikel
|
| 58 |
Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor
|
Vass, Márton
|
|
2015
|
|
12 |
p. 1137-1149
|
artikel
|
| 59 |
Efficient overlay of small organic molecules using 3D pharmacophores
|
Wolber, Gerhard
|
|
2006
|
|
12 |
p. 773-788
|
artikel
|
| 60 |
Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors
|
Abuhamdah, Sawsan
|
|
2013
|
|
12 |
p. 1075-1092
|
artikel
|
| 61 |
Enabling data-limited chemical bioactivity predictions through deep neural network transfer learning
|
Liu, Ruifeng
|
|
|
|
12 |
p. 867-878
|
artikel
|
| 62 |
Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields
|
Curioni, Alessandro
|
|
2005
|
|
12 |
p. 773-784
|
artikel
|
| 63 |
Epik: a software program for pKa prediction and protonation state generation for drug-like molecules
|
Shelley, John C.
|
|
2007
|
|
12 |
p. 681-691
|
artikel
|
| 64 |
Erratum to `Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore' [J. Comput. Aid. Mol. Des., Vol. 15 (2001) 859]
|
O. Nicolotti
|
|
2001
|
|
12 |
p. 1153-1153
1 p.
|
artikel
|
| 65 |
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules
|
Schroeter, Timon Sebastian
|
|
2007
|
|
12 |
p. 651-664
|
artikel
|
| 66 |
Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network
|
Fjodorova, Natalja
|
|
2011
|
|
12 |
p. 1147-1158
|
artikel
|
| 67 |
Exploring DrugCentral: from molecular structures to clinical effects
|
Halip, Liliana
|
|
|
|
12 |
p. 681-694
|
artikel
|
| 68 |
Exploring fragment-based target-specific ranking protocol with machine learning on cathepsin S
|
Yang, Yuwei
|
|
|
|
12 |
p. 1095-1105
|
artikel
|
| 69 |
Exploring the free-energy landscape of carbohydrate–protein complexes: development and validation of scoring functions considering the binding-site topology
|
Eid, Sameh
|
|
2014
|
|
12 |
p. 1191-1204
|
artikel
|
| 70 |
Exploring the free-energy landscape of carbohydrate–protein complexes: development and validation of scoring functions considering the binding-site topology
|
Eid, Sameh
|
|
|
|
12 |
p. 1191-1204
|
artikel
|
| 71 |
Extensive structural change of the envelope protein of dengue virus induced by a tuned ionic strength: conformational and energetic analyses
|
Degrève, Léo
|
|
2012
|
|
12 |
p. 1311-1325
|
artikel
|
| 72 |
Feature-map vectors: a new class of informative descriptors for computational drug discovery
|
Landrum, Gregory A.
|
|
2007
|
|
12 |
p. 751-762
|
artikel
|
| 73 |
Fine tuning for success in structure-based virtual screening
|
Pihan, Emilie
|
|
|
|
12 |
p. 1195-1206
|
artikel
|
| 74 |
Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups
|
Alexander Weber
|
|
2002
|
|
12 |
p. 903-916
14 p.
|
artikel
|
| 75 |
Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery
|
Zauhar, Randy J.
|
|
2013
|
|
12 |
p. 1009-1036
|
artikel
|
| 76 |
Free enthalpies of replacing water molecules in protein binding pockets
|
Riniker, Sereina
|
|
2012
|
|
12 |
p. 1293-1309
|
artikel
|
| 77 |
Guest editorial for special issue on “ADME and Physical Properties”
|
McMasters, Daniel R.
|
|
2007
|
|
12 |
p. 649-650
|
artikel
|
| 78 |
Herman Skolnik award symposium honoring Yvonne Martin
|
Warr, Wendy A.
|
|
2009
|
|
12 |
p. 831-836
|
artikel
|
| 79 |
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening
|
Steindl, Theodora M.
|
|
2006
|
|
12 |
p. 703-715
|
artikel
|
| 80 |
High-throughput virtual screening and preclinical analysis identifies CB-1, a novel potent dual B-Raf/c-Raf inhibitor, effective against wild and mutant variants of B-Raf expression in colorectal carcinoma
|
Al Shahrani, Mesfer
|
|
|
|
12 |
p. 1165-1176
|
artikel
|
| 81 |
Human topoisomerase I poisoning: docking protoberberines into a structure-based binding site model
|
Kettmann, Viktor
|
|
2005
|
|
12 |
p. 785-796
|
artikel
|
| 82 |
Identification of novel inhibitors of human Chk1 using pharmacophore-based virtual screening and their evaluation as potential anti-cancer agents
|
Kumar, Vikash
|
|
2014
|
|
12 |
p. 1247-1256
|
artikel
|
| 83 |
Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening
|
de Almeida, Hugo
|
|
2016
|
|
12 |
p. 1165-1174
|
artikel
|
| 84 |
Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics
|
Wang, Kai
|
|
2013
|
|
12 |
p. 989-1007
|
artikel
|
| 85 |
Identifying potential binding modes and explaining partitioning behavior using flexible alignments and multidimensional scaling
|
Miklos Feher
|
|
2001
|
|
12 |
p. 1065-1083
19 p.
|
artikel
|
| 86 |
Improving ligand 3D shape similarity-based pose prediction with a continuum solvent model
|
Kumar, Ashutosh
|
|
|
|
12 |
p. 1045-1055
|
artikel
|
| 87 |
Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals
|
Paciotti, R.
|
|
|
|
12 |
p. 707-719
|
artikel
|
| 88 |
Incorporating partial matches within multiobjective pharmacophore identification
|
Cottrell, Simon J.
|
|
2006
|
|
12 |
p. 735-749
|
artikel
|
| 89 |
Individually double minimum-distance definition of protein–RNA binding residues and application to structure-based prediction
|
Hu, Wen
|
|
2018
|
|
12 |
p. 1363-1373
|
artikel
|
| 90 |
Insights into resistance mechanism of the macrolide biosensor protein MphR(A) binding to macrolide antibiotic erythromycin by molecular dynamics simulation
|
Feng, Tingting
|
|
2015
|
|
12 |
p. 1123-1136
|
artikel
|
| 91 |
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study
|
Aghazadeh, Hossein
|
|
|
|
12 |
p. 1261-1273
|
artikel
|
| 92 |
Investigation of the intermolecular recognition mechanism between the E3 ubiquitin ligase Keap1 and substrate based on multiple substrates analysis
|
Jiang, Zheng-Yu
|
|
2014
|
|
12 |
p. 1233-1245
|
artikel
|
| 93 |
Learning epistatic interactions from sequence-activity data to predict enantioselectivity
|
Zaugg, Julian
|
|
2017
|
|
12 |
p. 1085-1096
|
artikel
|
| 94 |
Ligand-guided optimization of CXCR4 homology models for virtual screening using a multiple chemotype approach
|
Neves, Marco A. C.
|
|
2010
|
|
12 |
p. 1023-1033
|
artikel
|
| 95 |
Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4
|
Lam, Polo C.-H.
|
|
|
|
12 |
p. 1057-1069
|
artikel
|
| 96 |
Making priors a priority
|
Segall, Matthew
|
|
2010
|
|
12 |
p. 957-960
|
artikel
|
| 97 |
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds
|
Sidorov, Pavel
|
|
2015
|
|
12 |
p. 1087-1108
|
artikel
|
| 98 |
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling
|
Veríssimo, Gabriel Corrêa
|
|
|
|
12 |
p. 735-754
|
artikel
|
| 99 |
Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies
|
Hanson, Sonya M.
|
|
2015
|
|
12 |
p. 1073-1086
|
artikel
|
| 100 |
Modeling the evolution of drug resistance in malaria
|
Hecht, David
|
|
2012
|
|
12 |
p. 1343-1353
|
artikel
|
| 101 |
Modelling of carbohydrate–aromatic interactions: ab initio energeticsand force field performance
|
Spiwok, Vojtěch
|
|
2006
|
|
12 |
p. 887-901
|
artikel
|
| 102 |
Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design
|
Karki, Rajeshri G.
|
|
2005
|
|
12 |
p. 739-760
|
artikel
|
| 103 |
Molecular dynamics simulation study of PTP1B with allosteric inhibitor and its application in receptor based pharmacophore modeling
|
Bharatham, Kavitha
|
|
2008
|
|
12 |
p. 925-933
|
artikel
|
| 104 |
Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation
|
Liu, Hongli
|
|
2016
|
|
12 |
p. 1189-1200
|
artikel
|
| 105 |
Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar
|
Cárdenas, Constanza
|
|
2010
|
|
12 |
p. 1035-1051
|
artikel
|
| 106 |
Molecular modeling of interactions of the non-peptide antagonist YM087 with the human vasopressin V1a, V2 receptors and with oxytocin receptors.
|
Artur Giedo
|
|
2001
|
|
12 |
p. 1085-1104
20 p.
|
artikel
|
| 107 |
Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation
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Alamiddine, Zakaria
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