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MARS: Computing Three-Dimensional Alignments for Multiple Ligands Using Pairwise Similarities

https://doi.org/10.1021/ci3000369
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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(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/3527609164openalex-snapshot
Pharmacophores and Pharmacophore Searches
inferredcites →https://doi.org/10.1002/anie.200801792openalex-snapshot
Crystallography‐Independent Determination of Ligand Binding Modes
inferredcites →https://doi.org/10.1007/bf00124019openalex-snapshot
Different approaches toward an automatic structural alignment of drug molecules: Applications to sterol mimics, thrombin and thermolysin inhibitors
inferredcites →https://doi.org/10.1007/s10822-006-9078-7openalex-snapshot
Efficient overlay of small organic molecules using 3D pharmacophores
inferredcites →https://doi.org/10.1007/s10822-006-9087-6openalex-snapshot
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
inferredcites →https://doi.org/10.1016/0898-5529(90)90162-2openalex-snapshot
An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap
inferredcites →https://doi.org/10.1021/ci049885eopenalex-snapshot
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
inferredcites →https://doi.org/10.1021/ci0503107openalex-snapshot
FLAME: A Program to Flexibly Align Molecules
inferredcites →https://doi.org/10.1021/ci060134hopenalex-snapshot
Geometric Accuracy of Three-Dimensional Molecular Overlays
inferredcites →https://doi.org/10.1021/ci1000218openalex-snapshot
pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization
inferredcites →https://doi.org/10.1021/ci700395fopenalex-snapshot
Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments
inferredcites →https://doi.org/10.1021/ci900109nopenalex-snapshot
Elucidating Molecular Overlays from Pairwise Alignments Using a Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci9900682openalex-snapshot
Multiple Flexible Alignment with SEAL: A Study of Molecules Acting on the Colchicine Binding Site
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00050a010openalex-snapshot
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot
PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781118742785.ch10openalex-snapshot
EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
inferred← citeshttps://doi.org/10.1002/wcms.1640openalex-snapshot
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods
inferred← citeshttps://doi.org/10.1007/s10822-014-9813-4openalex-snapshot
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling
inferred← citeshttps://doi.org/10.1007/s10822-017-0023-8openalex-snapshot
MolAlign: an algorithm for aligning multiple small molecules
inferred← citeshttps://doi.org/10.1007/s10822-018-0132-zopenalex-snapshot
Conformational ensemble comparison for small molecules in drug discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01118openalex-snapshot
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00760openalex-snapshot
Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds
inferred← citeshttps://doi.org/10.1021/ci400020aopenalex-snapshot
An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs
inferred← citeshttps://doi.org/10.1021/jm300771jopenalex-snapshot
Identification of High-Affinity P2Y12Antagonists Based on a Phenylpyrazole Glutamic Acid Piperazine Backbone
inferred← citeshttps://doi.org/10.1107/s2053273319011628openalex-snapshot
A universal algorithm for finding the shortest distance between systems of points
inferred← citeshttps://doi.org/10.4155/fmc-2018-0360openalex-snapshot
Continuous Molecular Fields and the Concept of Molecular Co-Fields in Structure–Activity Studies
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