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References from Structure-based protein–ligand interaction fingerprints for binding affinity prediction. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
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Structure-based virtual screening for drug discovery: principles, applications and recent advances
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Molecular mechanics methods for predicting protein–ligand binding
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General and targeted statistical potentials for protein–ligand interactions
10.1002/prot.20588 · 2005 · External reference
Ligscore: a novel scoring function for predicting binding affinities
10.1016/j.jmgm.2004.11.007 · 2005 · External reference
Scoring functions for protein-ligand docking
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10.1021/jm050362n
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Assessing protein–ligand interaction scoring functions with the casf-2013 benchmark
10.1038/nprot.2017.114 · 2018 · External reference
Comparative assessment of scoring functions: the casf-2016 update
2018 · External reference
Outstanding challenges in protein–ligand docking and structure-based virtual screening. Wiley Interdisciplinary Reviews: Computational Molecular
2011 · External reference
Computational methods in developing quantitative structure-activity relationships (qsar): a review
10.2174/138620706776055539 · 2006 · External reference
K deep: protein–ligand absolute binding affinity prediction via 3d-convolutional neural networks
10.1021/acs.jcim.7b00650 · 2018 · External reference
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10.1021/acscentsci.8b00507 · External reference
10.1007/s10822-018-0146-6
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Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening. Wiley Interdisciplinary Reviews: Computational Molecular
2015 · External reference
Encoding protein–ligand interaction patterns in fingerprints and graphs
10.1021/ci300566n · 2013 · External reference
10.1016/j.pbiomolbio.2014.05.006
10.1016/j.pbiomolbio.2014.05.006 · External reference
Ligand-target interaction-based weighting of substructures for virtual screening
10.1021/ci800229q · 2008 · External reference
10.1002/wcms.1465
10.1002/wcms.1465 · External reference
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
2020 · External reference
Structural interaction fingerprint (sift): a novel method for analyzing three-dimensional protein- ligand binding interactions
10.1021/jm030331x · 2004 · External reference
Pyplif: Python-based protein-ligand interaction fingerprinting
10.6026/97320630009325 · 2013 · External reference
Knowledge-based design of target-focused libraries using protein- ligand interaction constraints
10.1021/jm050381x · 2006 · External reference
Protein binding site analysis by means of structural interaction fingerprint patterns
10.1016/j.bmcl.2011.09.027 · 2011 · External reference
Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
10.1021/ci600342e · 2007 · External reference
Position specific interaction dependent scoring technique for virtual screening based on weighted protein- ligand interaction fingerprint profiles
10.1021/ci800466n · 2009 · External reference
10.1021/acs.jcim.7b00225
10.1021/acs.jcim.7b00225 · External reference
10.1021/acs.jcim.9b00457
10.1021/acs.jcim.9b00457 · External reference
Constructing and validating high-performance miec-svm models in virtual screening for kinases: a better way for actives discovery
2016 · External reference
Prediction of luciferase inhibitors by the high-performance miec-gbdt approach based on interaction energetic patterns
10.1039/c6cp08232g · 2017 · External reference
10.1021/acs.jcim.7b00017
10.1021/acs.jcim.7b00017 · External reference
Improved method of structure-based virtual screening via interaction-energy-based learning
10.1021/acs.jcim.8b00673 · 2019 · External reference
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Knowledge-based interaction fingerprint scoring: a simple method for improving the effectiveness of fast scoring functions
10.1021/ci050420d · 2006 · External reference
Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based drug design
10.1021/ci049870g · 2004 · External reference
A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening
2018 · External reference
Empirical scoring functions for advanced protein- ligand docking with plants
10.1021/ci800298z · 2009 · External reference
A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking
10.1093/bioinformatics/btq112 · 2010 · External reference
Cscore: a simple yet effective scoring function for protein–ligand binding affinity prediction using modified cmac learning architecture
10.1142/s021972001100577x · 2011 · External reference
10.1021/acsomega.9b01997
10.1021/acsomega.9b01997 · External reference
10.3389/fchem.2021.753002
10.3389/fchem.2021.753002 · External reference
Extended connectivity interaction features: Improving binding affinity prediction through chemical description
10.1093/bioinformatics/btaa982 · 2021 · External reference
Apif: a new interaction fingerprint based on atom pairs and its application to virtual screening
10.1021/ci900043r · 2009 · External reference
Combining machine learning and pharmacophore-based interaction fingerprint for in silico screening
10.1021/ci900382e · 2010 · External reference
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
10.2174/1386207003331454 · 2000 · External reference
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10.1038/nrd2220 · External reference
10.1021/ci100050t
10.1021/ci100050t · External reference
10.1006/jmbi.1996.0477
10.1006/jmbi.1996.0477 · External reference
Similarity searching using fingerprints of molecular fragments involved in protein- ligand interactions
10.1021/ci800322y · 2008 · External reference
10.1021/ci010132r
10.1021/ci010132r · External reference
10.1021/ci9004223
10.1021/ci9004223 · External reference
Molecular interaction fingerprint approaches for gpcr drug discovery
10.1016/j.coph.2016.07.007 · 2016 · External reference
Structural protein–ligand interaction fingerprints (splif) for structure-based virtual screening: method and benchmark study
10.1021/ci500319f · 2014 · External reference
10.1093/bioinformatics/bty757
10.1093/bioinformatics/bty757 · External reference
Proteo-chemometrics interaction fingerprints of protein–ligand complexes predict binding affinity
2021 · External reference
10.1021/jm048957q
10.1021/jm048957q · External reference
Ichem: a versatile toolkit for detecting, comparing, and predicting protein–ligand interactions
10.1002/cmdc.201700505 · 2018 · External reference
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Open drug discovery toolkit (oddt): a new open-source player in the drug discovery field
2015 · External reference
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