| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide
|
Saikia, Nabanita
|
|
2013
|
|
9 |
p. 807-821
|
artikel
|
| 2 |
Activity, assay and target data curation and quality in the ChEMBL database
|
Papadatos, George
|
|
2015
|
|
9 |
p. 885-896
|
artikel
|
| 3 |
ADis-QSAR: a machine learning model based on biological activity differences of compounds
|
Park, Gyoung Jin
|
|
|
|
9 |
p. 435-451
|
artikel
|
| 4 |
A D3R prospective evaluation of machine learning for protein-ligand scoring
|
Sunseri, Jocelyn
|
|
2016
|
|
9 |
p. 761-771
|
artikel
|
| 5 |
Advances in exploring activity cliffs
|
Stumpfe, Dagmar
|
|
|
|
9 |
p. 929-942
|
artikel
|
| 6 |
A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers
|
Dorfman, Roman J.
|
|
2007
|
|
9 |
p. 681-691
|
artikel
|
| 7 |
ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery
|
Debe, Derek A.
|
|
2013
|
|
9 |
p. 771-782
|
artikel
|
| 8 |
Analysis and use of fragment-occurrence data in similarity-based virtual screening
|
Arif, Shereena M.
|
|
2009
|
|
9 |
p. 655-668
|
artikel
|
| 9 |
Analysis of the activation mechanism of the guinea-pig Histamine H1-receptor
|
Straßer, Andrea
|
|
2007
|
|
9 |
p. 499-509
|
artikel
|
| 10 |
An approximation of the Cioslowski–Mixon bond order indexes using the AlteQ approach
|
Salmina, Elena
|
|
2013
|
|
9 |
p. 793-805
|
artikel
|
| 11 |
An efficient synthesis of a rationally designed 1,5 disubstituted imidazole AT1 Angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studies
|
Agelis, George
|
|
2010
|
|
9 |
p. 749-758
|
artikel
|
| 12 |
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design
|
Amaro, Rommie E.
|
|
2008
|
|
9 |
p. 693-705
|
artikel
|
| 13 |
An integrated approach to knowledge-driven structure-based virtual screening
|
Henzler, Angela M.
|
|
2014
|
|
9 |
p. 927-939
|
artikel
|
| 14 |
A novel scoring function for molecular docking
|
A.E. Muryshev
|
|
2003
|
|
9 |
p. 597-605
9 p.
|
artikel
|
| 15 |
Assessing and improving the performance of consensus docking strategies using the DockBox package
|
Preto, Jordane
|
|
2019
|
|
9 |
p. 817-829
|
artikel
|
| 16 |
Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors
|
Lima Silva, Wemenes José
|
|
|
|
9 |
p. 407-418
|
artikel
|
| 17 |
A successful virtual screening application: prediction of anticonvulsant activity in MES test of widely used pharmaceutical and food preservatives methylparaben and propylparaben
|
Talevi, Alan
|
|
2007
|
|
9 |
p. 527-538
|
artikel
|
| 18 |
A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2
|
Lizana, Ignacio
|
|
|
|
9 |
p. 943-952
|
artikel
|
| 19 |
AtlasCBS: a web server to map and explore chemico-biological space
|
Cortés-Cabrera, Álvaro
|
|
2012
|
|
9 |
p. 995-1003
|
artikel
|
| 20 |
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
|
Misini Ignjatović, Majda
|
|
2016
|
|
9 |
p. 707-730
|
artikel
|
| 21 |
Biologically relevant conformational features of linear and cyclic proteolipid protein (PLP) peptide analogues obtained by high-resolution nuclear magnetic resonance and molecular dynamics
|
Kordopati, Golfo G.
|
|
2017
|
|
9 |
p. 841-854
|
artikel
|
| 22 |
Calculating the knowledge-based similarity of functional groups using crystallographic data
|
Paul Watson
|
|
2001
|
|
9 |
p. 835-857
23 p.
|
artikel
|
| 23 |
ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability
|
Liu, Zhihong
|
|
2014
|
|
9 |
p. 941-950
|
artikel
|
| 24 |
CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV
|
Pierre Ducrot
|
|
2001
|
|
9 |
p. 767-785
19 p.
|
artikel
|
| 25 |
Comparative and pharmacophore model for deacetylase SIRT1
|
Huhtiniemi, Tero
|
|
2006
|
|
9 |
p. 589-599
|
artikel
|
| 26 |
Computational design of a Diels–Alderase from a thermophilic esterase: the importance of dynamics
|
Linder, Mats
|
|
2012
|
|
9 |
p. 1079-1095
|
artikel
|
| 27 |
Computational discovery of putative quorum sensing inhibitors against LasR and RhlR receptor proteins of Pseudomonas aeruginosa
|
Annapoorani, Angusamy
|
|
2012
|
|
9 |
p. 1067-1077
|
artikel
|
| 28 |
Computational exploration and experimental validation to identify a dual inhibitor of cholinesterase and amyloid-beta for the treatment of Alzheimer’s disease
|
Tripathi, Manish Kumar
|
|
|
|
9 |
p. 983-1002
|
artikel
|
| 29 |
Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps
|
Negri, Matthias
|
|
2011
|
|
9 |
p. 795-811
|
artikel
|
| 30 |
Computational studies of new potential antimalarial compounds Stereoelectronic complementarity with the receptor
|
César Portela
|
|
2003
|
|
9 |
p. 583-595
13 p.
|
artikel
|
| 31 |
Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals
|
Nicholls, A.
|
|
2014
|
|
9 |
p. 887-918
|
artikel
|
| 32 |
Conformational analysis of the ΜΒΡ83–99 (Phe91) and ΜΒΡ83–99 (Tyr91) peptide analogues and study of their interactions with the HLA-DR2 and human TCR receptors by using Molecular Dynamics
|
Potamitis, C.
|
|
2011
|
|
9 |
p. 837-853
|
artikel
|
| 33 |
Data quality in drug discovery: the role of analytical performance in ligand binding assays
|
Wätzig, Hermann
|
|
2015
|
|
9 |
p. 847-865
|
artikel
|
| 34 |
Design of an activity landscape view taking compound-based feature probabilities into account
|
Zhang, Bijun
|
|
2014
|
|
9 |
p. 919-926
|
artikel
|
| 35 |
Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure–activity relationship studies
|
Souza, Anacleto S. de
|
|
2017
|
|
9 |
p. 801-816
|
artikel
|
| 36 |
Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening
|
Hsieh, Jui-Hua
|
|
2008
|
|
9 |
p. 593-609
|
artikel
|
| 37 |
Discovery of a nanomolar inhibitor of the human glyoxalase-I enzyme using structure-based poly-pharmacophore modelling and molecular docking
|
Al-Shar’i, Nizar A.
|
|
2019
|
|
9 |
p. 799-815
|
artikel
|
| 38 |
Discovery of novel wee1 inhibitors via structure-based virtual screening and biological evaluation
|
Li, Yaping
|
|
2018
|
|
9 |
p. 901-915
|
artikel
|
| 39 |
Distinct functional and conformational states of the human lymphoid tyrosine phosphatase catalytic domain can be targeted by choice of the inhibitor chemotype
|
Vidović, Dušica
|
|
2011
|
|
9 |
p. 873-883
|
artikel
|
| 40 |
DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015
|
Salmaso, Veronica
|
|
2016
|
|
9 |
p. 773-789
|
artikel
|
| 41 |
Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015
|
Slynko, Inna
|
|
2016
|
|
9 |
p. 669-683
|
artikel
|
| 42 |
Docking-undocking combination applied to the D3R Grand Challenge 2015
|
Ruiz-Carmona, Sergio
|
|
2016
|
|
9 |
p. 805-815
|
artikel
|
| 43 |
D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
|
Gathiaka, Symon
|
|
2016
|
|
9 |
p. 651-668
|
artikel
|
| 44 |
Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets
|
Polgár, Tímea
|
|
2007
|
|
9 |
p. 539-548
|
artikel
|
| 45 |
ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
|
Armstrong, M. Stuart
|
|
2010
|
|
9 |
p. 789-801
|
artikel
|
| 46 |
Electrostatic and structural similarity of classical and non-classical lactam compounds
|
Miguel Coll
|
|
2001
|
|
9 |
p. 819-833
15 p.
|
artikel
|
| 47 |
Empirical estimation of the energetic contribution of individual interface residues in structures of protein–protein complexes
|
Guharoy, Mainak
|
|
2009
|
|
9 |
p. 645-654
|
artikel
|
| 48 |
Engineering the Pseudomonas aeruginosa II lectin: designing mutants with changed affinity and specificity
|
Kříž, Zdeněk
|
|
2014
|
|
9 |
p. 951-960
|
artikel
|
| 49 |
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator
|
Shanmugasundaram, Veerabahu
|
|
|
|
9 |
p. 623-638
|
artikel
|
| 50 |
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules
|
Schroeter, Timon Sebastian
|
|
2007
|
|
9 |
p. 485-498
|
artikel
|
| 51 |
Exploring sets of molecules from patents and relationships to other active compounds in chemical space networks
|
Kunimoto, Ryo
|
|
2017
|
|
9 |
p. 779-788
|
artikel
|
| 52 |
FastGrow: on-the-fly growing and its application to DYRK1A
|
Penner, Patrick
|
|
|
|
9 |
p. 639-651
|
artikel
|
| 53 |
Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields
|
Panek, Jarosław J.
|
|
2010
|
|
9 |
p. 719-732
|
artikel
|
| 54 |
Fragment-based prediction of skin sensitization using recursive partitioning
|
Lu, Jing
|
|
2011
|
|
9 |
p. 885-893
|
artikel
|
| 55 |
Free energy force field (FEFF) 3D-QSAR analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors
|
Osvaldo A. Santos-Filho
|
|
2001
|
|
9 |
p. 787-810
24 p.
|
artikel
|
| 56 |
GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
|
Richmond, Nicola J.
|
|
2006
|
|
9 |
p. 567-587
|
artikel
|
| 57 |
GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
|
Richmond, Nicola J.
|
|
|
|
9 |
p. 567-587
|
artikel
|
| 58 |
Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0
|
Vistoli, Giulio
|
|
2010
|
|
9 |
p. 771-787
|
artikel
|
| 59 |
Homology modeling of 5-lipoxygenase and hints for better inhibitor design
|
Aparoy, P.
|
|
2008
|
|
9 |
p. 611-619
|
artikel
|
| 60 |
IA, database of known ligands of aminoacyl-tRNA synthetases
|
Torchala, Mieczyslaw
|
|
2007
|
|
9 |
p. 523-525
|
artikel
|
| 61 |
Identification of protoberberine alkaloids as novel histone methyltransferase G9a inhibitors by structure-based virtual screening
|
Chen, Jie
|
|
2018
|
|
9 |
p. 917-928
|
artikel
|
| 62 |
Improved pose and affinity predictions using different protocols tailored on the basis of data availability
|
Prathipati, Philip
|
|
2016
|
|
9 |
p. 817-828
|
artikel
|
| 63 |
Improving database enrichment through ensemble docking
|
Rao, Shashidhar
|
|
2008
|
|
9 |
p. 621-627
|
artikel
|
| 64 |
Inhibition and substrate recognition a computational approach applied to HIV protease
|
H.M. Vinkers
|
|
2003
|
|
9 |
p. 567-581
15 p.
|
artikel
|
| 65 |
Insight on the mechanism of hexameric Pseudin-4 against bacterial membrane-mimetic environment
|
Vinutha, A. S.
|
|
|
|
9 |
p. 419-434
|
artikel
|
| 66 |
In silico analysis of the histaprodifen induced activation pathway of the guinea-pig histamine H1-receptor
|
Straßer, Andrea
|
|
2010
|
|
9 |
p. 759-769
|
artikel
|
| 67 |
Integrated in silico approaches for the prediction of Ames test mutagenicity
|
Modi, Sandeep
|
|
2012
|
|
9 |
p. 1017-1033
|
artikel
|
| 68 |
Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015
|
Santos-Martins, Diogo
|
|
2016
|
|
9 |
p. 731-742
|
artikel
|
| 69 |
Interpreting physicochemical experimental data sets
|
Colclough, Nicola
|
|
2015
|
|
9 |
p. 779-794
|
artikel
|
| 70 |
Introduction to the special issue: Data Part 2: Experimental Data
|
Kramer, Christian
|
|
2015
|
|
9 |
p. 777
|
artikel
|
| 71 |
JCAMD special series: statistics and molecular modeling
|
Nicholls, A.
|
|
2014
|
|
9 |
p. 885-886
|
artikel
|
| 72 |
Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015
|
Deng, Nanjie
|
|
2016
|
|
9 |
p. 743-751
|
artikel
|
| 73 |
Lead optimization mapper: automating free energy calculations for lead optimization
|
Liu, Shuai
|
|
2013
|
|
9 |
p. 755-770
|
artikel
|
| 74 |
Matching organic libraries with protein-substructures
|
R. Preissner
|
|
2001
|
|
9 |
p. 811-817
7 p.
|
artikel
|
| 75 |
Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester
|
Grazioso, Giovanni
|
|
2012
|
|
9 |
p. 1035-1043
|
artikel
|
| 76 |
Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester
|
Grazioso, Giovanni
|
|
|
|
9 |
p. 1035-1043
|
artikel
|
| 77 |
Mixed learning algorithms and features ensemble in hepatotoxicity prediction
|
Liew, Chin Yee
|
|
2011
|
|
9 |
p. 855-871
|
artikel
|
| 78 |
Modeling of enzymesubstrate complexes for the metalloproteases MMP-3, ADAM-9 and ADAM-10
|
Sergio Manzetti
|
|
2003
|
|
9 |
p. 551-565
15 p.
|
artikel
|
| 79 |
Modeling of peptides containing D-amino acids: implications on cyclization
|
Yongye, Austin B.
|
|
2009
|
|
9 |
p. 677-689
|
artikel
|
| 80 |
Models of protein–ligand crystal structures: trust, but verify
|
Deller, Marc C.
|
|
2015
|
|
9 |
p. 817-836
|
artikel
|
| 81 |
Molden 2.0: quantum chemistry meets proteins
|
Schaftenaar, Gijs
|
|
2017
|
|
9 |
p. 789-800
|
artikel
|
| 82 |
Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets
|
Selwa, Edithe
|
|
2016
|
|
9 |
p. 829-839
|
artikel
|
| 83 |
Molecular insight into γ–γ tubulin lateral interactions within the γ-tubulin ring complex (γ-TuRC)
|
Suri, Charu
|
|
2014
|
|
9 |
p. 961-972
|
artikel
|
| 84 |
Molecular mechanism of thiamine pyrophosphate import into mitochondria: a molecular simulation study
|
Van Liefferinge, F.
|
|
|
|
9 |
p. 987-1007
|
artikel
|
| 85 |
Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors
|
Stephen, Preyesh
|
|
2007
|
|
9 |
p. 647-660
|
artikel
|
| 86 |
Network-based piecewise linear regression for QSAR modelling
|
Cardoso-Silva, Jonathan
|
|
2019
|
|
9 |
p. 831-844
|
artikel
|
| 87 |
Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore
|
O. Nicolotti
|
|
2001
|
|
9 |
p. 859-872
14 p.
|
artikel
|
| 88 |
New atom-type-based AI topological indices: Application to QSPR studies of aldehydes and ketones
|
Biye Ren
|
|
2003
|
|
9 |
p. 607-619
13 p.
|
artikel
|
| 89 |
OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes
|
Esposito, Roberto
|
|
2009
|
|
9 |
p. 669-675
|
artikel
|
| 90 |
Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge
|
Ye, Zhaofeng
|
|
2016
|
|
9 |
p. 695-706
|
artikel
|
| 91 |
Our gratitude to outgoing Editor-in-Chief Andrew Leach and a hearty welcome to new Editor-in-Chief, Richards Lewis
|
Stouch, Terry R.
|
|
2012
|
|
9 |
p. 993
|
artikel
|
| 92 |
Phosphorylation and ATP-binding induced conformational changes in the PrkC, Ser/Thr kinase from B. subtilis
|
Gruszczyński, Paweł
|
|
2010
|
|
9 |
p. 733-747
|
artikel
|
| 93 |
Plausible compounds drawn from plants as curative agents for neurodegeneration: An in-silico approach
|
Thiruchittampalam, Shalini
|
|
|
|
9 |
p. 1003-1011
|
artikel
|
| 94 |
Polygalic acid inhibits african swine fever virus polymerase activity: findings from machine learning and in vitro testing
|
Choi, Jiwon
|
|
|
|
9 |
p. 453-461
|
artikel
|
| 95 |
Practical computational toolkits for dendrimers and dendrons structure design
|
Martinho, Nuno
|
|
2017
|
|
9 |
p. 817-827
|
artikel
|
| 96 |
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation
|
Grudinin, Sergei
|
|
2016
|
|
9 |
p. 791-804
|
artikel
|
| 97 |
Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors
|
Estrada, Ernesto
|
|
2006
|
|
9 |
p. 539-548
|
artikel
|
| 98 |
Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models
|
Rodriguez, Sergio A.
|
|
|
|
9 |
p. 687-705
|
artikel
|
| 99 |
Predictive potential of eigenvalue-based topological molecular descriptors
|
Redžepović, Izudin
|
|
|
|
9 |
p. 975-982
|
artikel
|
| 100 |
Presenting data in such a fashion that they can be used by other scientists
|
Guthrie, J. Peter
|
|
2015
|
|
9 |
p. 837-846
|
artikel
|
| 101 |
Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015
|
Kumar, Ashutosh
|
|
2016
|
|
9 |
p. 685-693
|
artikel
|
| 102 |
Protein Data Bank Japan (PDBj): an interview with Haruki Nakamura of Osaka University
|
Warr, Wendy A.
|
|
2011
|
|
9 |
p. 791-793
|
artikel
|
| 103 |
Protein–ligand docking with multiple flexible side chains
|
Zhao, Yong
|
|
2007
|
|
9 |
p. 673-679
|
artikel
|
| 104 |
Protein–small molecule docking with receptor flexibility in iMOLSDOCK
|
Sam Paul, D.
|
|
2018
|
|
9 |
p. 889-900
|
artikel
|
| 105 |
Prot2Prot: a deep learning model for rapid, photorealistic macromolecular visualization
|
Durrant, Jacob D.
|
|
|
|
9 |
p. 677-686
|
artikel
|
| 106 |
QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR
|
Zheng, Mingyue
|
|
2006
|
|
9 |
p. 549-566
|
artikel
|
| 107 |
Quantum chemical studies on anion specificity of CαNN motif in functional proteins
|
Patra, Piya
|
|
2018
|
|
9 |
p. 929-936
|
artikel
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