On the public citation graph
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches
0 signed · 102 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.
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known work and none has been retracted — and get a dated CiteStamped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.
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/chin.200642205openalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large‐Scale Survey on the Retrieval of Protein‐Bound Ligand Conformations.
inferredcites →https://doi.org/10.1016/0003-2670(92)85029-6openalex-snapshot
The generation of 3D models of host-guest complexes
inferredcites →https://doi.org/10.1016/0898-5529(90)90156-3openalex-snapshot
Automatic generation of 3D-atomic coordinates for organic molecules
inferredcites →https://doi.org/10.1016/0968-0896(95)00031-bopenalex-snapshot
Conformational changes of small molecules binding to proteins
inferredcites →https://doi.org/10.1016/s1359-6446(04)03071-5openalex-snapshot
Computational Medicinal Chemistry for Drug Discovery
inferredcites →https://doi.org/10.1021/ci00020a039openalex-snapshot
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
inferredcites →https://doi.org/10.1021/ci049753lopenalex-snapshot
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
inferredcites →https://doi.org/10.1021/ci049778kopenalex-snapshot
Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa
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/ci050410copenalex-snapshot
Using Pharmacophore Models To Gain Insight into Structural Binding and Virtual Screening: An Application Study with CDK2 and Human DHFR
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci6002043openalex-snapshot
Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening
inferredcites →https://doi.org/10.1021/ci600321mopenalex-snapshot
Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models
inferredcites →https://doi.org/10.1021/ci7000956openalex-snapshot
Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
inferredcites →https://doi.org/10.1021/ci700136xopenalex-snapshot
CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration
inferredcites →https://doi.org/10.1021/jm030563wopenalex-snapshot
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
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/10.1023/a:1008007507641openalex-snapshot
Conformational energy penalties of protein-bound ligands
inferredcites →https://doi.org/10.1023/a:1008055202136openalex-snapshot
Do active site conformations of small ligands correspond to low free-energy solution structures?
inferredcites →https://doi.org/10.1023/a:1015930826903openalex-snapshot
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1124/mol.105.014068openalex-snapshot
Integration of Virtual Screening with High-Throughput Flow Cytometry to Identify Novel Small Molecule Formylpeptide Receptor Antagonists
inferredcites →https://doi.org/10.1126/science.1072682openalex-snapshot
Mitogen-Activated Protein Kinase Pathways Mediated by ERK, JNK, and p38 Protein Kinases
inferredcites →https://doi.org/10.1126/science.1075762openalex-snapshot
The Protein Kinase Complement of the Human Genome
inferredcites →https://doi.org/10.1161/01.atv.0000191663.12164.77openalex-snapshot
Obesity, Peroxisome Proliferator-Activated Receptor, and Atherosclerosis in Type 2 Diabetes
inferredcites →https://doi.org/10.1517/17460441.2011.560604openalex-snapshot
The 18th European Symposium on Quantitative Structure–Activity Relationships
inferredcites →https://doi.org/10.2174/0929867013372481openalex-snapshot
Pharmacophore Modeling and Three-dimensional Database Searching for Drug Design Using Catalyst
inferredcites →https://doi.org/10.2174/0929867043364036openalex-snapshot
Pharmacophore Modeling and Three Dimensional Database Searching for Drug Design Using Catalyst: Recent Advances
inferredcites →https://doi.org/10.2174/1568026053507688openalex-snapshot
Recent Advances in the Development of Selective Small Molecule Inhibitors for Cyclin-Dependent Kinases
inferredcites →https://doi.org/10.4161/cc.3.6.937openalex-snapshot
The Use of CDK Inhibitors in Oncology: A Pharmaceutical Perspective
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470921920.edm139openalex-snapshot
QSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
inferred← citeshttps://doi.org/10.1002/9781119161110.ch20openalex-snapshot
3D Pharmacophore Modeling Techniques in Computer‐Aided Molecular Design Using LigandScout
inferred← citeshttps://doi.org/10.1002/9783527806539.ch6fopenalex-snapshot
Pharmacophore Perception and Applications
inferred← citeshttps://doi.org/10.1002/chin.200807203openalex-snapshot
ChemInform Abstract: Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore‐Based and Shape‐Based Approaches.
inferred← citeshttps://doi.org/10.1002/cjoc.201200313openalex-snapshot
Novel Dual‐Site‐Binding Neuraminidase Inhibitor from Virtual Screening by Pharmacophore and Molecular Dynamics Methods
inferred← citeshttps://doi.org/10.1002/cmdc.201200587openalex-snapshot
Novel Schiff‐Base‐Derived FabH Inhibitors with Dioxygenated Rings as Antibiotic Agents
inferred← citeshttps://doi.org/10.1002/minf.201000149openalex-snapshot
Using Spherical Harmonic Surface Property Representations for Ligand‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/minf.201000178openalex-snapshot
Structure‐Based Pharmacophore Modeling from Multicomplex: a Comprehensive Pharmacophore Generation of Protein Kinase CK2 and Virtual Screening Based on it for Novel Inhibitors
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot
Pharmacophore-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-3-030-14632-0_4openalex-snapshot
The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1007/s00894-009-0630-yopenalex-snapshot
Structure-based and shape-complemented pharmacophore modeling for the discovery of novel checkpoint kinase 1 inhibitors
inferred← citeshttps://doi.org/10.1007/s00894-018-3849-7openalex-snapshot
Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer
inferred← citeshttps://doi.org/10.1007/s10059-010-0074-3openalex-snapshot
Discovery of novel human phenylethanolamine N-methyltransferase (hPNMT) inhibitors using 3D pharmacophore-Based in silico, biophysical screening and enzymatic activity assays
inferred← citeshttps://doi.org/10.1007/s10822-007-9163-6openalex-snapshot
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
inferred← citeshttps://doi.org/10.1007/s10822-011-9442-0openalex-snapshot
Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitors
inferred← citeshttps://doi.org/10.1007/s10822-014-9769-4openalex-snapshot
An integrated approach to knowledge-driven structure-based virtual screening
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/s11030-018-9885-5openalex-snapshot
In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-382032-7.10011-6openalex-snapshot
Mechanism-based models in reproductive and developmental toxicology
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00021-3openalex-snapshot
Pharmacophore Identification and Pseudo-Receptor Modeling
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.01.004openalex-snapshot
Novel E. coli β-ketoacyl-acyl carrier protein synthase III inhibitors as targeted antibiotics
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.11.004openalex-snapshot
Strategies for 3D pharmacophore-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.fct.2017.12.009openalex-snapshot
Molecular determinants of PPARγ partial agonism and related in silico/in vivo studies of natural saponins as potential type 2 diabetes modulators
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100584openalex-snapshot
Computational prioritization of FSP1 inhibitor candidates targeting the ferroptosis-associated protein interactome
inferred← citeshttps://doi.org/10.1016/j.jbiotec.2009.12.003openalex-snapshot
Integration of virtual screening with high-throughput screening for the identification of novel Rho-kinase I inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.07.004openalex-snapshot
Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2
inferred← citeshttps://doi.org/10.1016/j.jtbi.2017.11.021openalex-snapshot
Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach
inferred← citeshttps://doi.org/10.1016/j.tips.2008.12.001openalex-snapshot
The importance of discerning shape in molecular pharmacology
inferred← citeshttps://doi.org/10.1016/s1043-4526(09)58002-3openalex-snapshot
Chapter 2 Chemoinformatics—Applications in Food Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01129openalex-snapshot
Discovery and Biological Evaluation of a Novel Highly Potent Selective Butyrylcholinsterase Inhibitor
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01712openalex-snapshot
Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization
inferred← citeshttps://doi.org/10.1021/ci100221gopenalex-snapshot
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
inferred← citeshttps://doi.org/10.1021/ci200237copenalex-snapshot
Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space
inferred← citeshttps://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferred← citeshttps://doi.org/10.1021/ci200542mopenalex-snapshot
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
inferred← citeshttps://doi.org/10.1021/ci3002638openalex-snapshot
Integrating Ligand-Based and Protein-Centric Virtual Screening of Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes and Conformations
inferred← citeshttps://doi.org/10.1021/ci400620fopenalex-snapshot
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method
inferred← citeshttps://doi.org/10.1021/ci500694copenalex-snapshot
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4Receptors
inferred← citeshttps://doi.org/10.1021/ci800101jopenalex-snapshot
Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening
inferred← citeshttps://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferred← citeshttps://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferred← citeshttps://doi.org/10.1021/ci900074topenalex-snapshot
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4
inferred← citeshttps://doi.org/10.1021/ci900356mopenalex-snapshot
Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXRβ Regulators As a Test Case
inferred← citeshttps://doi.org/10.1021/ci900498nopenalex-snapshot
HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target
inferred← citeshttps://doi.org/10.1021/ci900507gopenalex-snapshot
Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment
inferred← citeshttps://doi.org/10.1021/jm800128kopenalex-snapshot
Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening
inferred← citeshttps://doi.org/10.1021/jm8005977openalex-snapshot
The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery
inferred← citeshttps://doi.org/10.1038/nrd2615openalex-snapshot
Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening
inferred← citeshttps://doi.org/10.1039/9781847558879-00076openalex-snapshot
Pharmacophore-based Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1039/9781847558879-00182openalex-snapshot
Probabilistic Approaches in Activity Prediction
inferred← citeshttps://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferred← citeshttps://doi.org/10.1080/17460441.2025.2507384openalex-snapshot
In silico design strategies for tubulin inhibitors for the development of anticancer therapies
inferred← citeshttps://doi.org/10.11606/d.75.2011.tde-17042012-103806openalex-snapshot
Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
inferred← citeshttps://doi.org/10.11606/d.75.2012.tde-17042012-103806openalex-snapshot
Sobre os estudos metabólicos de fármacos empregando-se atividade enzimática de CYP450 visando-se estabelecer correlações entre estrutura e atividade
inferred← citeshttps://doi.org/10.1186/1758-2946-1-19openalex-snapshot
Application of 3D Zernike descriptors to shape-based ligand similarity searching
inferred← citeshttps://doi.org/10.1186/1758-2946-4-28openalex-snapshot
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
inferred← citeshttps://doi.org/10.1504/ijbra.2013.056076openalex-snapshot
Receptor-based pharmacophore tool for design and development of next-generation drugs
inferred← citeshttps://doi.org/10.1517/17460441.2011.554393openalex-snapshot
Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package
inferred← citeshttps://doi.org/10.1517/17460441.2013.741118openalex-snapshot
New in silico and conventional in vitro approaches to advance HIV drug discovery and design
inferred← citeshttps://doi.org/10.2174/1389200215666140908102530openalex-snapshot
In silico Prediction of Drug Metabolism by P450
inferred← citeshttps://doi.org/10.2174/156802610791111489openalex-snapshot
Molecular Shape Technologies in Drug Discovery: Methods and Applications
inferred← citeshttps://doi.org/10.3389/fmicb.2012.00312openalex-snapshot
Structural Basis for Specific Recognition of Substrates by Sapovirus Protease
inferred← citeshttps://doi.org/10.3389/fmicb.2017.01383openalex-snapshot
A Proposal for a Structural Model of the Feline Calicivirus Protease Bound to the Substrate Peptide under Physiological Conditions
inferred← citeshttps://doi.org/10.3390/pharmaceutics15010049openalex-snapshot
A Guide to In Silico Drug Design
inferred← citeshttps://doi.org/10.4155/ebo.13.183openalex-snapshot
Computational methods based on molecular shape
inferred← citeshttps://doi.org/10.4155/fmc.13.59openalex-snapshot
State-of-the-Art and Dissemination of Computational Tools for Drug-Design Purposes: A Survey Among Italian Academics and Industrial Institutions
inferred← citeshttps://doi.org/10.70675/e2de54b4ze87cz4a7dz8874zaf6182c22abaopenalex-snapshot
Etude et modulation des interactions protéine-protéine : l’activation de la petite protéine G Arf1 par son facteur d’échange Arno
inferred← citeshttps://doi.org/10.7287/peerj.4206v0.1/reviews/1openalex-snapshot
Peer Review #1 of "Identification by shape-based virtual screening and evaluation of new tyrosinase inhibitors (v0.1)"
inferred← citeshttps://doi.org/10.7287/peerj.4206v0.1/reviews/2openalex-snapshot
Peer Review #2 of "Identification by shape-based virtual screening and evaluation of new tyrosinase inhibitors (v0.1)"
inferred← citeshttps://doi.org/10.7717/peerj.2757openalex-snapshot
Discovery of novel inhibitors disrupting HIF-1α/von Hippel–Lindau interaction through shape-based screening and cascade docking
inferred← citeshttps://doi.org/10.7717/peerj.4206openalex-snapshot
Identification by shape-based virtual screening and evaluation of new tyrosinase inhibitors
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.