nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
A3 adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states
|
Ciancetta, Antonella |
|
|
|
11 |
p. 983-996 |
artikel |
2 |
A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings
|
Chen, Jianzhong |
|
2013 |
|
11 |
p. 965-974 |
artikel |
3 |
Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment
|
Dhoke, Gaurao V. |
|
2015 |
|
11 |
p. 1057-1069 |
artikel |
4 |
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules
|
Brini, Emiliano |
|
2016 |
|
11 |
p. 1067-1077 |
artikel |
5 |
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics
|
Atanasio, Silvia |
|
|
|
11 |
p. 1181-1193 |
artikel |
6 |
Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning
|
Reker, Daniel |
|
|
|
11 |
p. 941 |
artikel |
7 |
AFAL: a web service for profiling amino acids surrounding ligands in proteins
|
Arenas-Salinas, Mauricio |
|
2014 |
|
11 |
p. 1069-1076 |
artikel |
8 |
A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium
|
Jorgensen, Christian |
|
|
|
11 |
p. 537-549 |
artikel |
9 |
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
|
Genheden, Samuel |
|
2016 |
|
11 |
p. 969-976 |
artikel |
10 |
A model of the human M2 muscarinic acetylcholine receptor
|
Kirstin Jöhren |
|
2002 |
|
11 |
p. 795-801 7 p. |
artikel |
11 |
A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulation
|
Gohda, Keigo |
|
2008 |
|
11 |
p. 789-797 |
artikel |
12 |
A new peptide docking strategy using a mean field technique with mutually orthogonal Latin square sampling
|
Arun Prasad, P. |
|
2008 |
|
11 |
p. 815-829 |
artikel |
13 |
Antioxidant properties of phenolic Schiff bases: structure–activity relationship and mechanism of action
|
Anouar, El Hassane |
|
2013 |
|
11 |
p. 951-964 |
artikel |
14 |
A Python tool to set up relative free energy calculations in GROMACS
|
Klimovich, Pavel V. |
|
2015 |
|
11 |
p. 1007-1014 |
artikel |
15 |
A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant
|
Pérez-Gallegos, Ayax |
|
2014 |
|
11 |
p. 1077-1091 |
artikel |
16 |
A structure-guided approach for protein pocket modeling and affinity prediction
|
Varela, Rocco |
|
2013 |
|
11 |
p. 917-934 |
artikel |
17 |
Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge
|
Bahr, Matthew N. |
|
|
|
11 |
p. 1141-1155 |
artikel |
18 |
Automated QSPR through Competitive Workflow
|
Cartmell, J. |
|
2005 |
|
11 |
p. 821-833 |
artikel |
19 |
Avalanche for shape and feature-based virtual screening with 3D alignment
|
Diller, David J. |
|
2015 |
|
11 |
p. 1015-1024 |
artikel |
20 |
BALLView: An object-oriented molecular visualization and modeling framework
|
Moll, Andreas |
|
2005 |
|
11 |
p. 791-800 |
artikel |
21 |
Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset
|
Yau, Mei Qian |
|
|
|
11 |
p. 1133-1145 |
artikel |
22 |
Binding models of reversible inhibitors to type-B monoamine oxidase
|
Antonio Carrieri |
|
2002 |
|
11 |
p. 769-778 10 p. |
artikel |
23 |
Binding models of reversible inhibitors to type-B monoamine oxidase
|
Carrieri, Antonio |
|
|
|
11 |
p. 769-778 |
artikel |
24 |
Blinded predictions of distribution coefficients in the SAMPL5 challenge
|
Bosisio, Stefano |
|
2016 |
|
11 |
p. 1101-1114 |
artikel |
25 |
Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
|
Bannan, Caitlin C. |
|
2016 |
|
11 |
p. 927-944 |
artikel |
26 |
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pKa corrections
|
Pickard, Frank C. |
|
2016 |
|
11 |
p. 1087-1100 |
artikel |
27 |
Boosted feature selectors: a case study on prediction P-gp inhibitors and substrates
|
Cerruela García, Gonzalo |
|
2018 |
|
11 |
p. 1273-1294 |
artikel |
28 |
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
|
König, Gerhard |
|
2016 |
|
11 |
p. 989-1006 |
artikel |
29 |
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas
|
Santos-Martins, Diogo |
|
2016 |
|
11 |
p. 1079-1086 |
artikel |
30 |
Calibrative approaches to protein solubility modeling of a mutant series using physicochemical descriptors
|
Long, William F. |
|
2010 |
|
11 |
p. 907-916 |
artikel |
31 |
Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein
|
Chipot, Christophe |
|
2005 |
|
11 |
p. 765-770 |
artikel |
32 |
ChemFlow_py: a flexible toolkit for docking and rescoring
|
Monari, Luca |
|
|
|
11 |
p. 565-572 |
artikel |
33 |
Classification scheme for the design of serine protease targeted compound libraries
|
Stanley A. Lang |
|
2002 |
|
11 |
p. 803-807 5 p. |
artikel |
34 |
Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation
|
Lupyan, Dmitry |
|
2012 |
|
11 |
p. 1195-1205 |
artikel |
35 |
Collaboration, competition, validation and plans for the future
|
Warr, Wendy A. |
|
2010 |
|
11 |
p. 887-890 |
artikel |
36 |
Comparing pharmacophore models derived from crystallography and NMR ensembles
|
Ghanakota, Phani |
|
2017 |
|
11 |
p. 979-993 |
artikel |
37 |
Comparison of substructural epitopes in enzyme active sites using self-organizing maps
|
Kupas, Katrin |
|
2005 |
|
11 |
p. 697-708 |
artikel |
38 |
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
|
Jain, Ajay N. |
|
|
|
11 |
p. 519-535 |
artikel |
39 |
Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1
|
Anisimov, Victor M. |
|
2011 |
|
11 |
p. 1071-1084 |
artikel |
40 |
Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease
|
Dahan, Arik |
|
2017 |
|
11 |
p. 1021-1028 |
artikel |
41 |
Computational Model of the Complex between GR113808 and the 5-HT4 Receptor Guided by Site-Directed Mutagenesis and the Crystal Structure of Rhodopsin
|
María L. López-Rodríguez |
|
2001 |
|
11 |
p. 1025-1033 9 p. |
artikel |
42 |
Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods
|
Gilbert, Kathleen M. |
|
2005 |
|
11 |
p. 719-738 |
artikel |
43 |
Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations
|
Supa Hannongbua |
|
2001 |
|
11 |
p. 997-1004 8 p. |
artikel |
44 |
Conformational studies of immunodominant myelin basic protein 1–11 analogues using NMR and molecular modeling
|
Laimou, Despina |
|
2011 |
|
11 |
p. 1019-1032 |
artikel |
45 |
Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors
|
Kalid, Ori |
|
2012 |
|
11 |
p. 1217-1228 |
artikel |
46 |
Conserved network properties of helical membrane protein structures and its implication for improving membrane protein homology modeling at the twilight zone
|
Gao, Jun |
|
2008 |
|
11 |
p. 755-763 |
artikel |
47 |
Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction
|
Li, Haiyan |
|
2008 |
|
11 |
p. 843-855 |
artikel |
48 |
Count on kappa
|
Czodrowski, Paul |
|
2014 |
|
11 |
p. 1049-1055 |
artikel |
49 |
Creating and virtually screening databases of fluorescently-labelled compounds for the discovery of target-specific molecular probes
|
Kamstra, Rhiannon L. |
|
2014 |
|
11 |
p. 1129-1142 |
artikel |
50 |
Current perspective of information technologies in drug discovery
|
Ferran Sanz |
|
2002 |
|
11 |
p. 767-768 2 p. |
artikel |
51 |
2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors
|
Rebehmed, Joseph |
|
2008 |
|
11 |
p. 831-841 |
artikel |
52 |
Defining scaffold geometries for interacting with proteins: geometrical classification of secondary structure linking regions
|
Tran, Tran T. |
|
2010 |
|
11 |
p. 917-934 |
artikel |
53 |
Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application
|
Marrero-Ponce, Yovani |
|
2012 |
|
11 |
p. 1229-1246 |
artikel |
54 |
Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones
|
Clark, Robert D. |
|
|
|
11 |
p. 1117-1132 |
artikel |
55 |
Development of biologically active compounds by combining 3D QSAR and structure-based design methods
|
Wolfgang Sippl |
|
2002 |
|
11 |
p. 825-830 6 p. |
artikel |
56 |
Discovery of a potential positive allosteric modulator of glucagon-like peptide 1 receptor through virtual screening and experimental study
|
Redij, Tejashree |
|
|
|
11 |
p. 973-981 |
artikel |
57 |
Distant collaboration in drug discovery: The LINK3D project
|
Manuel Pastor |
|
2002 |
|
11 |
p. 809-818 10 p. |
artikel |
58 |
Docking studies on NSAID/COX-2 isozyme complexes using Contact Statistics analysis
|
Ermondi, Giuseppe |
|
2005 |
|
11 |
p. 683-696 |
artikel |
59 |
Dual-targeted hit identification using pharmacophore screening
|
Volynets, Galyna P. |
|
|
|
11 |
p. 955-964 |
artikel |
60 |
Effective prediction of bacterial type IV secreted effectors by combined features of both C-termini and N-termini
|
Wang, Yu |
|
2017 |
|
11 |
p. 1029-1038 |
artikel |
61 |
Encoding mu-opioid receptor biased agonism with interaction fingerprints
|
Hernández-Alvarado, R. Bruno |
|
|
|
11 |
p. 1081-1093 |
artikel |
62 |
Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures
|
Zhang, Bijun |
|
2015 |
|
11 |
p. 1071-1072 |
artikel |
63 |
Exploring the dynamics and interaction of a full ErbB2 receptor and Trastuzumab-Fab antibody in a lipid bilayer model using Martini coarse-grained force field
|
Franco-Gonzalez, Juan Felipe |
|
2014 |
|
11 |
p. 1093-1107 |
artikel |
64 |
Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules
|
Chung, Kee-Choo |
|
2016 |
|
11 |
p. 1019-1033 |
artikel |
65 |
Extracting ligands from receptors by reversed targeted molecular dynamics
|
Wolf, Romain M. |
|
2015 |
|
11 |
p. 1025-1034 |
artikel |
66 |
Fast and accurate methods for predicting short-range constraints in protein models
|
Gront, Dominik |
|
2008 |
|
11 |
p. 783-788 |
artikel |
67 |
From bird’s eye views to molecular communities: two-layered visualization of structure–activity relationships in large compound data sets
|
Kayastha, Shilva |
|
2017 |
|
11 |
p. 961-977 |
artikel |
68 |
From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field
|
Agosta, Federica |
|
|
|
11 |
p. 797-804 |
artikel |
69 |
Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques
|
Cottrell, Simon J. |
|
2005 |
|
11 |
p. 665-682 |
artikel |
70 |
Genetic neural network modeling of the selective inhibitionof the intermediate-conductance Ca2+-activated K+ channelby some triarylmethanes using topological charge indexes descriptors
|
Caballero, Julio |
|
2005 |
|
11 |
p. 771-789 |
artikel |
71 |
Homology modelling of the human adenosine A2B receptor based on X-ray structures of bovine rhodopsin, the β2-adrenergic receptor and the human adenosine A2A receptor
|
Sherbiny, Farag F. |
|
2009 |
|
11 |
p. 807-828 |
artikel |
72 |
Homology modelling of the human adenosine A2B receptor based on X-ray structures of bovine rhodopsin, the β2-adrenergic receptor and the human adenosine A2A receptor
|
Sherbiny, Farag F. |
|
|
|
11 |
|
artikel |
73 |
How to acquire new biological activities in old compounds by computer prediction
|
V.V. Poroikov |
|
2002 |
|
11 |
p. 819-824 6 p. |
artikel |
74 |
IADE: a system for intelligent automatic design of bioisosteric analogs
|
Ertl, Peter |
|
2012 |
|
11 |
p. 1207-1215 |
artikel |
75 |
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications
|
Bandyopadhyay, Deepak |
|
2009 |
|
11 |
p. 785-797 |
artikel |
76 |
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development
|
Bandyopadhyay, Deepak |
|
2009 |
|
11 |
p. 773-784 |
artikel |
77 |
Identification of novel peroxisome proliferator-activated receptor-gamma (PPARγ) agonists using molecular modeling method
|
Gee, Veronica M. W. |
|
2014 |
|
11 |
p. 1143-1151 |
artikel |
78 |
Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations
|
Ge, Yushu |
|
2017 |
|
11 |
p. 995-1007 |
artikel |
79 |
Identification of tissue-specific targeting peptide
|
Jung, Eunkyoung |
|
2012 |
|
11 |
p. 1267-1275 |
artikel |
80 |
Improved prediction and characterization of blood-brain barrier penetrating peptides using estimated propensity scores of dipeptides
|
Charoenkwan, Phasit |
|
|
|
11 |
p. 781-796 |
artikel |
81 |
Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation
|
Xiong, Youjin |
|
|
|
11 |
p. 507-517 |
artikel |
82 |
Improving molecular docking through eHiTS’ tunable scoring function
|
Ravitz, Orr |
|
2011 |
|
11 |
p. 1033-1051 |
artikel |
83 |
Imputation of sensory properties using deep learning
|
Mahmoud, Samar |
|
|
|
11 |
p. 1125-1140 |
artikel |
84 |
Insights into the binding mode and mechanism of action of some atypical retinoids as ligands of the small heterodimer partner (SHP)
|
Cellanetti, Marco |
|
2010 |
|
11 |
p. 943-956 |
artikel |
85 |
In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery
|
Yamaotsu, Noriyuki |
|
2018 |
|
11 |
p. 1229-1245 |
artikel |
86 |
In silico prediction of acyl glucuronide reactivity
|
Potter, Tim |
|
2011 |
|
11 |
p. 997-1005 |
artikel |
87 |
Investigating cyclic peptides inhibiting CD2–CD58 interactions through molecular dynamics and molecular docking methods
|
Leherte, Laurence |
|
2018 |
|
11 |
p. 1295-1313 |
artikel |
88 |
Investigating the hydrogen-bond acceptor site of the nicotinic pharmacophore model: a computational and experimental study using epibatidine-related molecular probes
|
Dallanoce, Clelia |
|
2013 |
|
11 |
p. 975-987 |
artikel |
89 |
Investigating the role of glycans in Omicron sub-lineages XBB.1.5 and XBB.1.16 binding to host receptor using molecular dynamics and binding free energy calculations
|
Singh, Jaikee Kumar |
|
|
|
11 |
p. 551-563 |
artikel |
90 |
Investigation of structures and properties of cyclic peptide nanotubes by experiment and molecular dynamics
|
Zhu, Jingchuan |
|
2008 |
|
11 |
p. 773-781 |
artikel |
91 |
Key issues in the computational simulation of GPCR function: representation of loop domains
|
E.L. Mehler |
|
2002 |
|
11 |
p. 841-853 13 p. |
artikel |
92 |
Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands
|
Costanzi, Stefano |
|
2008 |
|
11 |
p. 747-754 |
artikel |
93 |
Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists
|
Sirci, Francesco |
|
2012 |
|
11 |
p. 1247-1266 |
artikel |
94 |
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
|
Rustenburg, Ariën S. |
|
2016 |
|
11 |
p. 945-958 |
artikel |
95 |
MM/GBSA and LIE estimates of host–guest affinities: dependence on charges and solvation model
|
Genheden, Samuel |
|
2011 |
|
11 |
p. 1085-1093 |
artikel |
96 |
Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics
|
Bufano, Marianna |
|
|
|
11 |
p. 1171-1179 |
artikel |
97 |
Modeling the pharmacodynamics of passive membrane permeability
|
Swift, Robert V. |
|
2011 |
|
11 |
p. 1007-1017 |
artikel |
98 |
Molecular dynamics of 5-HT1A and 5-HT2A serotonin receptors with methylated buspirone analogues
|
Agnieszka Bronowska |
|
2001 |
|
11 |
p. 1005-1023 19 p. |
artikel |
99 |
Molecular dynamics of Mycobacterium tuberculosis KasA: implications for inhibitor and substrate binding and consequences for drug design
|
Schaefer, Benjamin |
|
2011 |
|
11 |
p. 1053-1069 |
artikel |
100 |
Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding
|
Gabriele Costantino |
|
2002 |
|
11 |
p. 779-784 6 p. |
artikel |
101 |
Molecular dynamics simulations of ligand-induced backbone conformational changes in the binding site of the periplasmic lysine-, arginine-, ornithine-binding protein
|
Yang, Ami Y.-C. |
|
2008 |
|
11 |
p. 799-814 |
artikel |
102 |
Molecular electrostatic potentials as input for the alignment of HIV-1 integrase inhibitors in 3D QSAR
|
Mahindra T. Makhija |
|
2001 |
|
11 |
p. 961-978 18 p. |
artikel |
103 |
Molecular simulation assisted identification of Ca2+ binding residues in TMEM16A
|
Pang, Chun-Li |
|
2015 |
|
11 |
p. 1035-1043 |
artikel |
104 |
Monomer structure fingerprints: an extension of the monomer composition version for peptide databases
|
Abdo, Ammar |
|
|
|
11 |
p. 1147-1156 |
artikel |
105 |
Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation study
|
Yang, Zhiwei |
|
2013 |
|
11 |
p. 935-950 |
artikel |
106 |
New insights into flavivirus biology: the influence of pH over interactions between prM and E proteins
|
Oliveira, Edson R. A. |
|
2017 |
|
11 |
p. 1009-1019 |
artikel |
107 |
Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions
|
Moman, Edelmiro |
|
|
|
11 |
p. 943-953 |
artikel |
108 |
Obituary: Toshio Fujita, QSAR pioneer
|
Akamatsu, Miki |
|
2017 |
|
11 |
p. 959-960 |
artikel |
109 |
Obituary: Toshio Fujita, QSAR pioneer
|
Akamatsu, Miki |
|
|
|
11 |
p. 959-960 |
artikel |
110 |
One site fits both: A model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzyme
|
Elizabeth E. Howell |
|
2001 |
|
11 |
p. 1035-1052 18 p. |
artikel |
111 |
Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics
|
Siani, P. |
|
2018 |
|
11 |
p. 1259-1271 |
artikel |
112 |
Partition coefficients for the SAMPL5 challenge using transfer free energies
|
Jones, Michael R. |
|
2016 |
|
11 |
p. 1129-1138 |
artikel |
113 |
Phenylalkylamines in calcium channels: computational analysis of experimental structures
|
Tikhonov, Denis B. |
|
|
|
11 |
p. 1157-1169 |
artikel |
114 |
pKa based protonation states and microspecies for protein–ligand docking
|
Brink, Tim ten |
|
2010 |
|
11 |
p. 935-942 |
artikel |
115 |
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model
|
Diaz-Rodriguez, Sebastian |
|
2016 |
|
11 |
p. 1007-1017 |
artikel |
116 |
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields
|
Paranahewage, S. Shanaka |
|
2016 |
|
11 |
p. 1059-1065 |
artikel |
117 |
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields
|
Kamath, Ganesh |
|
2016 |
|
11 |
p. 977-988 |
artikel |
118 |
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field
|
Kenney, Ian M. |
|
2016 |
|
11 |
p. 1045-1058 |
artikel |
119 |
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set
|
Klamt, Andreas |
|
2016 |
|
11 |
p. 959-967 |
artikel |
120 |
Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulations
|
Liu, Kai |
|
|
|
11 |
p. 1195-1205 |
artikel |
121 |
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors
|
Hinge, Vijaya Kumar |
|
|
|
11 |
p. 965-971 |
artikel |
122 |
Protein Alpha Shape Similarity Analysis (PASSA): A new method for mapping protein binding sites. Application in the design of a selective inhibitor of Tyrosine kinase 2
|
Kristin Tøndel |
|
2002 |
|
11 |
p. 831-840 10 p. |
artikel |
123 |
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|
Ochoa, Rodrigo |
|
|
|
11 |
p. 825-835 |
artikel |
124 |
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|
Popelier, P. L. A. |
|
2005 |
|
11 |
p. 709-718 |
artikel |
125 |
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|
Bowman, Anna L. |
|
2009 |
|
11 |
p. 799-806 |
artikel |
126 |
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|
Göller, Andreas H. |
|
|
|
11 |
p. 805-824 |
artikel |
127 |
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|
Luchko, Tyler |
|
2016 |
|
11 |
p. 1115-1127 |
artikel |
128 |
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|
Christian Klein |
|
2002 |
|
11 |
p. 785-793 9 p. |
artikel |
129 |
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|
Li, Yan |
|
2015 |
|
11 |
p. 1045-1055 |
artikel |
130 |
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|
Kalinić, Marko |
|
2014 |
|
11 |
p. 1109-1128 |
artikel |
131 |
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|
Wang, Jian-Guo |
|
2005 |
|
11 |
p. 801-820 |
artikel |
132 |
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|
Jiang Zhu |
|
2001 |
|
11 |
p. 979-996 18 p. |
artikel |
133 |
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|
Tielker, Nicolas |
|
2016 |
|
11 |
p. 1035-1044 |
artikel |
134 |
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|
Didziapetris, Remigijus |
|
2010 |
|
11 |
p. 891-906 |
artikel |
135 |
Undersampling: case studies of flaviviral inhibitory activities
|
Barigye, Stephen J. |
|
|
|
11 |
p. 997-1008 |
artikel |
136 |
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|
Clark, Robert D. |
|
2008 |
|
11 |
p. 765-771 |
artikel |
137 |
Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction
|
Demerdash, Omar N. A. |
|
|
|
11 |
p. 1095-1123 |
artikel |
138 |
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|
Xue, You-Lin |
|
2018 |
|
11 |
p. 1217-1227 |
artikel |
139 |
Virtual and experimental high-throughput screening (HTS) in search of novel inosine 5′-monophosphate dehydrogenase II (IMPDH II) inhibitors
|
Dunkern, Torsten |
|
2012 |
|
11 |
p. 1277-1292 |
artikel |
140 |
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|
Lounnas, Valère |
|
2014 |
|
11 |
p. 1057-1067 |
artikel |
141 |
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|
Majerz, Irena |
|
2018 |
|
11 |
p. 1247-1258 |
artikel |