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Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery

https://doi.org/10.1021/ci600357t
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-bopenalex-snapshot
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
inferredcites →https://doi.org/10.1002/(sici)1097-0134(19981115)33:3<367::aid-prot6>3.0.co;2-wopenalex-snapshot
Flexible docking using tabu search and an empirical estimate of binding affinity
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1006/jmbi.1999.3371openalex-snapshot
Knowledge-based scoring function to predict protein-ligand interactions
inferredcites →https://doi.org/10.1016/1074-5521(95)90050-0openalex-snapshot
Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming
inferredcites →https://doi.org/10.1016/j.jmgm.2004.11.007openalex-snapshot
LigScore: a novel scoring function for predicting binding affinities
inferredcites →https://doi.org/10.1016/s0959-440x(00)00195-0openalex-snapshot
Statistical potentials and scoring functions applied to protein–ligand binding
inferredcites →https://doi.org/10.1021/ci0499626openalex-snapshot
Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms
inferredcites →https://doi.org/10.1021/jm00026a001openalex-snapshot
Computational Methods to Predict Binding Free Energy in Ligand-Receptor Complexes
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/0471266949.bmc301openalex-snapshot
Docking, Scoring, and Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527633326.ch7openalex-snapshot
The Challenge of Affinity Prediction: Scoring Functions for Structure‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/chin.200715215openalex-snapshot
Novel, Customizable Scoring Functions, Parameterized Using N‐PLS, for Structure‐Based Drug Discovery.
inferred← citeshttps://doi.org/10.1002/minf.201200090openalex-snapshot
Evolution of PLS for Modeling SAR and omics Data
inferred← citeshttps://doi.org/10.1007/978-90-481-2368-1_2openalex-snapshot
Complementarity of Hydrophobic/Hydrophilic Properties In Protein—Ligand Complexes: A New Tool to Improve Docking Results
inferred← citeshttps://doi.org/10.1007/s12539-019-00327-wopenalex-snapshot
An Overview of Scoring Functions Used for Protein–Ligand Interactions in Molecular Docking
inferred← citeshttps://doi.org/10.1016/j.foodres.2014.08.041openalex-snapshot
Immobilization of endo-inulinase on poly-d-lysine coated CaCO3 micro-particles
inferred← citeshttps://doi.org/10.1021/ci100473dopenalex-snapshot
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors
inferred← citeshttps://doi.org/10.1021/ci100490wopenalex-snapshot
Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation
inferred← citeshttps://doi.org/10.1021/ci200319eopenalex-snapshot
Rationalizing Tight Ligand Binding through Cooperative Interaction Networks
inferred← citeshttps://doi.org/10.1021/ci200377uopenalex-snapshot
Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions
inferred← citeshttps://doi.org/10.1021/ci500731aopenalex-snapshot
Classification of Current Scoring Functions
inferred← citeshttps://doi.org/10.1021/jm801444xopenalex-snapshot
Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes
inferred← citeshttps://doi.org/10.1038/sj.bjp.0707515openalex-snapshot
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
inferred← citeshttps://doi.org/10.1080/07391102.2009.10507315openalex-snapshot
Weighted Equation and Rules—A Novel Concept for Evaluating Protein-Ligand Interaction
inferred← citeshttps://doi.org/10.1134/s1068162010040023openalex-snapshot
Molecular docking: The role of noncovalent interactions in the formation of protein-nucleotide and protein-peptide complexes
inferred← citeshttps://doi.org/10.1208/s12248-012-9322-0openalex-snapshot
Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
inferred← citeshttps://doi.org/10.1515/mr-2023-0030openalex-snapshot
An overview of recent advances and challenges in predicting compound-protein interaction (CPI)
inferred← citeshttps://doi.org/10.2174/157340909787580863openalex-snapshot
Computational Intelligence Methods for Docking Scores
inferred← citeshttps://doi.org/10.4018/978-1-61520-911-8.ch008openalex-snapshot
Advanced PLS Techniques in Chemometrics and Their Applications to Molecular Design
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