On the public citation graph

Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching

https://doi.org/10.1021/ci3001056
0 signed · 46 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/cmdc.200700026openalex-snapshot
Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure
inferredcites →https://doi.org/10.1002/jcc.20634openalex-snapshot
A semiempirical free energy force field with charge‐based desolvation
inferredcites →https://doi.org/10.1016/1074-5521(95)90283-xopenalex-snapshot
Predicting ligand binding to proteins by affinity fingerprinting
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1016/j.jprot.2011.05.011openalex-snapshot
From in silico target prediction to multi-target drug design: Current databases, methods and applications
inferredcites →https://doi.org/10.1016/s0378-4347(98)00045-0openalex-snapshot
Protein affinity map of chemical space
inferredcites →https://doi.org/10.1021/ci000311topenalex-snapshot
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci034052uopenalex-snapshot
A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins
inferredcites →https://doi.org/10.1021/ci100263popenalex-snapshot
Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
inferredcites →https://doi.org/10.1021/ci2002022openalex-snapshot
Drug Effect Prediction by Polypharmacology-Based Interaction Profiling
inferredcites →https://doi.org/10.1021/ci600197yopenalex-snapshot
“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
inferredcites →https://doi.org/10.1021/ci600334uopenalex-snapshot
An Efficient in Silico Screening Method Based on the Protein−Compound Affinity Matrix and Its Application to the Design of a Focused Library for Cytochrome P450 (CYP) Ligands
inferredcites →https://doi.org/10.1021/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/ci990439eopenalex-snapshot
Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm050480aopenalex-snapshot
Classification of Chemical Compounds by Protein−Compound Docking for Use in Designing a Focused Library
inferredcites →https://doi.org/10.1021/jm060902wopenalex-snapshot
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm101020zopenalex-snapshot
Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications
inferredcites →https://doi.org/10.1021/jm950800yopenalex-snapshot
Molecular Similarity Based on DOCK-Generated Fingerprints
inferredcites →https://doi.org/10.1023/a:1008793325522openalex-snapshot
In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00717.xopenalex-snapshot
Comparative QSAR Studies of CYP1A2 Inhibitor Flavonoids Using 2D and 3D Descriptors
inferredcites →https://doi.org/10.1186/1472-6807-10-32openalex-snapshot
Relating the shape of protein binding sites to binding affinity profiles: is there an association?
inferredcites →https://doi.org/10.1186/1752-153x-2-18openalex-snapshot
DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0
inferredcites →https://doi.org/10.1371/journal.pone.0011955openalex-snapshot
Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527818242.ch10openalex-snapshot
Computational Approaches for Target Inference
inferred← citeshttps://doi.org/10.1002/ddr.21209openalex-snapshot
Progress in the Analysis of Multiple Activity Profile of Screening Data Using Computational Approaches
inferred← citeshttps://doi.org/10.1002/minf.201400051openalex-snapshot
Compound Structure‐Independent Activity Prediction in High‐Dimensional Target Space
inferred← citeshttps://doi.org/10.1002/minf.201600013openalex-snapshot
Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction
inferred← citeshttps://doi.org/10.1002/minf.201700120openalex-snapshot
Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01787openalex-snapshot
Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
inferred← citeshttps://doi.org/10.1021/ci3004489openalex-snapshot
Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile Matching
inferred← citeshttps://doi.org/10.1021/jm400813yopenalex-snapshot
Experimental Confirmation of New Drug–Target Interactions Predicted by Drug Profile Matching
inferred← citeshttps://doi.org/10.1039/c3cp44697bopenalex-snapshot
A rapid identification of hit molecules for target proteins via physico-chemical descriptors
inferred← citeshttps://doi.org/10.1039/c5ra20775dopenalex-snapshot
A QSPR study on the liquid crystallinity of five-ring bent-core molecules using decision trees, MARS and artificial neural networks
inferred← citeshttps://doi.org/10.1080/02678292.2016.1155769openalex-snapshot
Prediction of clearing temperatures of bent-core liquid crystals using decision trees and multivariate adaptive regression splines
inferred← citeshttps://doi.org/10.1111/cbdd.12294openalex-snapshot
Modeling of Compound Profiling Experiments Using Support Vector Machines
inferred← citeshttps://doi.org/10.1186/s13321-020-00427-6openalex-snapshot
SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides
inferred← citeshttps://doi.org/10.1186/s13321-020-00444-5openalex-snapshot
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
inferred← citeshttps://doi.org/10.2147/dddt.s47173openalex-snapshot
Identification of PPARγ ligands with One-dimensional Drug Profile Matching
inferred← citeshttps://doi.org/10.6084/m9.figshare.12114765openalex-snapshot
Additional file 2 of SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides
inferred← citeshttps://doi.org/10.6084/m9.figshare.12617895openalex-snapshot
Additional file 1 of QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.