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©
Terkko 2005-2021
Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge
Journal of Computer-Aided Molecular Design
6 days
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WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors
Journal of Computer-Aided Molecular Design
7 days
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In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer’s disease treatment
Journal of Computer-Aided Molecular Design
12 days
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Towards a converged strategy for including microsolvation in reaction mechanism calculations
Journal of Computer-Aided Molecular Design
16 days
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Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations
Journal of Computer-Aided Molecular Design
21 days
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Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?
Journal of Computer-Aided Molecular Design
21 days
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SAMPL7 blind predictions using nonequilibrium alchemical approaches
Journal of Computer-Aided Molecular Design
21 days
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IRC-Fuse: improved and robust prediction of redox-sensitive cysteine by fusing of multiple feature representations
Journal of Computer-Aided Molecular Design
21 days
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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
Journal of Computer-Aided Molecular Design
21 days
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QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach
Journal of Computer-Aided Molecular Design
48 days
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Combining fragment docking with graph theory to improve ligand docking for homology model structures
Journal of Computer-Aided Molecular Design
87 days
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Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targets
Journal of Computer-Aided Molecular Design
87 days
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Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones
Journal of Computer-Aided Molecular Design
112 days
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Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics
Journal of Computer-Aided Molecular Design
112 days
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Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulations
Journal of Computer-Aided Molecular Design
112 days
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Monomer structure fingerprints: an extension of the monomer composition version for peptide databases
Journal of Computer-Aided Molecular Design
112 days
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Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset
Journal of Computer-Aided Molecular Design
112 days
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Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics
Journal of Computer-Aided Molecular Design
112 days
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Phenylalkylamines in calcium channels: computational analysis of experimental structures
Journal of Computer-Aided Molecular Design
112 days
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DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology
Journal of Computer-Aided Molecular Design
112 days
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Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope
Journal of Computer-Aided Molecular Design
112 days
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Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study
Journal of Computer-Aided Molecular Design
114 days
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An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme
Journal of Computer-Aided Molecular Design
151 days
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Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles
Journal of Computer-Aided Molecular Design
151 days
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Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy models
Journal of Computer-Aided Molecular Design
151 days
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Benchmarking GPCR homology model template selection in combination with de novo loop generation
Journal of Computer-Aided Molecular Design
151 days
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Meta-iPVP: a sequence-based meta-predictor for improving the prediction of phage virion proteins using effective feature representation
Journal of Computer-Aided Molecular Design
151 days
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Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions
Journal of Computer-Aided Molecular Design
151 days
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Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H 1
Journal of Computer-Aided Molecular Design
151 days
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Ligand- and receptor-based docking with LiBELa
Journal of Computer-Aided Molecular Design
2033 days
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A computational workflow for the design of irreversible inhibitors of protein kinases
Journal of Computer-Aided Molecular Design
3961 days
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Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis
Journal of Computer-Aided Molecular Design
4728 days
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