On the public citation graph

Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm

https://doi.org/10.1021/ci6005646
0 signed · 458 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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/(sici)1096-987x(19991130)20:15<1671::aid-jcc7>3.0.co;2-yopenalex-snapshot
Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP
inferredcites →https://doi.org/10.1002/9783527610907.scardopenalex-snapshot
Methods and Principles in Medicinal Chemistry
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/10.1002/jcc.10175openalex-snapshot
Conformational analysis by intersection: CONAN
inferredcites →https://doi.org/10.1002/jcc.20440openalex-snapshot
Ab initio protein fold prediction using evolutionary algorithms: Influence of design and control parameters on performance
inferredcites →https://doi.org/10.1002/jcc.20506openalex-snapshot
A distance geometry heuristic for expanding the range of geometries sampled during conformational search
inferredcites →https://doi.org/10.1002/jcc.540141115openalex-snapshot
Analysis of the genetic algorithm method of molecular conformation determination
inferredcites →https://doi.org/10.1002/jcc.540141117openalex-snapshot
Conformational searching methods for small molecules. II. Genetic algorithm approach
inferredcites →https://doi.org/10.1002/qsar.200330853openalex-snapshot
COREPA‐M: A Multi‐Dimensional Formulation of COREPA
inferredcites →https://doi.org/10.1002/spe.588openalex-snapshot
Common subgraph isomorphism detection by backtracking search
inferredcites →https://doi.org/10.1007/bf02192799openalex-snapshot
Sampling and efficiency of metric matrix distance geometry: A novel partial metrization algorithm
inferredcites →https://doi.org/10.1007/s00500-006-0053-yopenalex-snapshot
Optimized Evolutionary Strategies in Conformational Sampling
inferredcites →https://doi.org/10.1007/s10822-004-3752-4openalex-snapshot
BODIL: a molecular modeling environment for structure-function analysis and drug design
inferredcites →https://doi.org/10.1007/s10822-004-5523-7openalex-snapshot
Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques
inferredcites →https://doi.org/10.1007/s10822-006-9044-4openalex-snapshot
Permuting input for more effective sampling of 3D conformer space
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/s0098-1354(97)00249-4openalex-snapshot
Process synthesis for particle separations using centrifuges
inferredcites →https://doi.org/10.1016/s1093-3263(02)00204-8openalex-snapshot
Assessing the performance of OMEGA with respect to retrieving bioactive conformations
inferredcites →https://doi.org/10.1016/s1093-3263(03)00155-4openalex-snapshot
A modified update rule for stochastic proximity embedding
inferredcites →https://doi.org/10.1016/s1093-3263(97)00014-4openalex-snapshot
Conformational analysis using distance geometry methods
inferredcites →https://doi.org/10.1021/ci00016a013openalex-snapshot
Comparison of conformations of small molecule structures from the Protein Data Bank with those generated by Concord, Cobra, ChemDBS-3D, and Converter and those extracted from the Cambridge Structural Database
inferredcites →https://doi.org/10.1021/ci00017a026openalex-snapshot
Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching
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/ci00057a006openalex-snapshot
CHEMTEXT
inferredcites →https://doi.org/10.1021/ci0498463openalex-snapshot
2D-3D Migration of Large Chemical Inventories with Conformational Multiplication. Application of the Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci049898sopenalex-snapshot
4D-Fingerprints, Universal QSAR and QSPR Descriptors
inferredcites →https://doi.org/10.1021/ci0501847openalex-snapshot
McQSAR: A Multiconformational Quantitative Structure−Activity Relationship Engine Driven by Genetic Algorithms
inferredcites →https://doi.org/10.1021/ci0502193openalex-snapshot
The Effects of Biasing Torsional Mutations in a Conformational GA
inferredcites →https://doi.org/10.1021/ci050253hopenalex-snapshot
On Updating Torsion Angles of Molecular Conformations
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/ci970433uopenalex-snapshot
Genetic Algorithms in Conformational Analysis
inferredcites →https://doi.org/10.1021/ci990303gopenalex-snapshot
Conformational Coverage by a Genetic Algorithm
inferredcites →https://doi.org/10.1021/cr00023a012openalex-snapshot
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
inferredcites →https://doi.org/10.1021/jm020919oopenalex-snapshot
Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs
inferredcites →https://doi.org/10.1021/jm0302997openalex-snapshot
Evaluation of Docking Performance: Comparative Data on Docking Algorithms
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/jm060763iopenalex-snapshot
Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jm960586topenalex-snapshot
Cyclic Urea Amides: HIV-1 Protease Inhibitors with Low Nanomolar Potency against both Wild Type and Protease Inhibitor Resistant Mutants of HIV
inferredcites →https://doi.org/10.1023/a:1008007507641openalex-snapshot
Conformational energy penalties of protein-bound ligands
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/10.1093/comjnl/7.4.308openalex-snapshot
A Simplex Method for Function Minimization
inferredcites →https://doi.org/10.1093/comjnl/7.4.313openalex-snapshot
An impossible program
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1098/rsif.2005.0083openalex-snapshot
A multi-objective evolutionary approach to the protein structure prediction problem
inferredcites →https://doi.org/10.1162/106365600568202openalex-snapshot
Comparison of Multiobjective Evolutionary Algorithms: Empirical Results
inferredcites →https://doi.org/10.5860/choice.30-5638openalex-snapshot
Numerical recipes in C: the art of scientific computing
inferredcites →https://doi.org/10.7551/mitpress/1090.001.0001openalex-snapshot
Adaptation in Natural and Artificial Systems

What points at this work

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

inferred← citeshttps://doi.org/10.1016/j.phytochem.2021.112860zenodo-depositor-declared
Terpene−Shikimate conjugated meroterpenoids from the endophytic fungus Guignardia mangiferae
inferred← citeshttps://doi.org/10.1016/j.phytochem.2022.113564zenodo-depositor-declared
Structurally diverse alkaloids with nine frameworks from Zephyranthes candida and their acetylcholinesterase inhibitory and anti-inflammatory activities
inferred← citeshttps://doi.org/10.2139/ssrn.4798767openalex-extracted
Development of a Qsar Model to Predict Protein-Flavor Interactions in Protein-Rich Food Systems
inferred← citeshttps://doi.org/10.1002/2211-5463.12875openalex-snapshot
Potential anti‐SARS‐CoV‐2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease
inferred← citeshttps://doi.org/10.1002/9780470915110.ch2openalex-snapshot
In SilicoADME/Tox Predictions
inferred← citeshttps://doi.org/10.1002/9781394249190.ch12openalex-snapshot
Network‐based Methods in Drug Discovery
inferred← citeshttps://doi.org/10.1002/adfm.77255openalex-snapshot
Bifunctional Electrospun Polymer–Inorganic Interlayer for Stable and High‐Energy‐Density Anode‐Free Lithium Metal Batteries
inferred← citeshttps://doi.org/10.1002/advs.202508702openalex-snapshot
Active Learning‐Assisted Exploration of [PO 40 Mo 12 ] 3− for Alzheimer's Therapy Insights
inferred← citeshttps://doi.org/10.1002/ange.201708266openalex-snapshot
Vollautomatisierte quantenchemische Berechnung von Spin‐Spin‐ gekoppelten magnetischen Kernspinresonanzspektren
inferred← citeshttps://doi.org/10.1002/ange.202205735openalex-snapshot
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
inferred← citeshttps://doi.org/10.1002/anie.201708266openalex-snapshot
Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra
inferred← citeshttps://doi.org/10.1002/anie.202205735openalex-snapshot
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
inferred← citeshttps://doi.org/10.1002/cbdv.201700550openalex-snapshot
Three New Indole Diketopiperazine Alkaloids from Aspergillus ochraceus
inferred← citeshttps://doi.org/10.1002/cbdv.201800395openalex-snapshot
Polyketide and Prenylxanthone Derivatives from the Endophytic Fungus Aspergillus sp. TJ23
inferred← citeshttps://doi.org/10.1002/chem.202401838openalex-snapshot
Target Fisher: A Consensus Structure‐Based Target Prediction Tool, and its Application in the Discovery of Selective MAO‐B Inhibitors
inferred← citeshttps://doi.org/10.1002/cmdc.201300242openalex-snapshot
CONFECT: Conformations from an Expert Collection of Torsion Patterns
inferred← citeshttps://doi.org/10.1002/cmtd.202500004openalex-snapshot
An Efficient Method Using Small‐Sized Datasets Based upon Generative Adversarial Networks: Investigation of Cluster Configuration Space
inferred← citeshttps://doi.org/10.1002/cphc.202300529openalex-snapshot
Aza‐Michael Addition in Explicit Solvent: A Relative Energy Gradient–Interacting Quantum Atoms Study
inferred← citeshttps://doi.org/10.1002/cphc.202400104openalex-snapshot
Controlling Chirogenic Effects in Porphyrin Based Supramolecular Systems: Theoretical Analysis Versus Experimental Observations
inferred← citeshttps://doi.org/10.1002/ecj.12178openalex-snapshot
Quantum chemistry computing for terahertz spectra of fatty acid ester
inferred← citeshttps://doi.org/10.1002/jcc.21460openalex-snapshot
Accurate conformation‐dependent molecular electrostatic potentials for high‐throughput in silico drug discovery
inferred← citeshttps://doi.org/10.1002/jcc.24312openalex-snapshot
Cuby: An integrative framework for computational chemistry
inferred← citeshttps://doi.org/10.1002/jcc.24847openalex-snapshot
GaudiMM: A modular multi‐objective platform for molecular modeling
inferred← citeshttps://doi.org/10.1002/jcc.25706openalex-snapshot
TANGO: A high through‐put conformation generation and semiempirical method‐based optimization tool for ligand molecules
inferred← citeshttps://doi.org/10.1002/jcc.26376openalex-snapshot
Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach
inferred← citeshttps://doi.org/10.1002/jcc.27380openalex-snapshot
Predicting redox potentials by graph‐based machine learning methods
inferred← citeshttps://doi.org/10.1002/jcc.70159openalex-snapshot
A DFT Study of an Organocatalytic Enantioselective Mannich Reaction Under the Sway of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1002/minf.201800088openalex-snapshot
Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping
inferred← citeshttps://doi.org/10.1002/mrc.5380openalex-snapshot
Anisotropic NMR data acquisition with a prototype 400 MHz cryogen‐free NMR spectrometer
inferred← citeshttps://doi.org/10.1002/open.202500116openalex-snapshot
Challenges in Mechanistic Investigation of a Flexible Aminocatalyst as Demonstrated through Enamine Formation
inferred← citeshttps://doi.org/10.1002/qua.25512openalex-snapshot
A sobering assessment of small‐molecule force field methods for low energy conformer predictions
inferred← citeshttps://doi.org/10.1002/smll.202406963openalex-snapshot
Peptide‐Based Nanoparticles Suppress Hepatic Inflammation via Blockage of Human Antigen R
inferred← citeshttps://doi.org/10.1002/wcms.1129openalex-snapshot
Generation of three‐dimensional pharmacophore models
inferred← citeshttps://doi.org/10.1002/wcms.70048openalex-snapshot
Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials
inferred← citeshttps://doi.org/10.1007/698_2024_1188openalex-snapshot
From Chemical Similarity to Ionization Efficiency and Beyond: Toward Semi-Quantitative Analysis of Small Molecules and Its Integration in Non-targeted Screening
inferred← citeshttps://doi.org/10.1007/7355_2009_3openalex-snapshot
Lead Discovery Using Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_7openalex-snapshot
Negative Image-Based Screening: Rigid Docking Using Cavity Information
inferred← citeshttps://doi.org/10.1007/978-1-4939-6783-4_5openalex-snapshot
Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-61779-465-0_9openalex-snapshot
AMMOS Software: Method and Application
inferred← citeshttps://doi.org/10.1007/978-3-030-05282-9_5openalex-snapshot
In Silico Structure-Based Prediction of Receptor–Ligand Binding Affinity: Current Progress and Challenges
inferred← citeshttps://doi.org/10.1007/978-3-030-05282-9_8openalex-snapshot
Integrated Chemoinformatics Approaches Toward Epigenetic Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-030-86582-5_3openalex-snapshot
Volunteer Computing Project SiDock@home for Virtual Drug Screening Against SARS-CoV-2
inferred← citeshttps://doi.org/10.1007/978-3-032-12320-6_16openalex-snapshot
BIMP: Unveiling the Phytochemical Richness of Indian Medicinal Plants as Potential Therapeutic Agents
inferred← citeshttps://doi.org/10.1007/978-3-319-01128-8_10openalex-snapshot
A Benchmark on the Interaction of Basic Variation Operators in Multi-objective Peptide Design Evaluated by a Three Dimensional Diversity Metric and a Minimized Hypervolume
inferred← citeshttps://doi.org/10.1007/978-3-319-16480-9_65openalex-snapshot
Predicting Cross-Reactivity from Computational Studies for Pre-evaluation of Specific Hepatic Glycogen Phosphorylase Inhibitors
inferred← citeshttps://doi.org/10.1007/978-3-319-47388-8_7openalex-snapshot
Characterization via Charges
inferred← citeshttps://doi.org/10.1007/978-3-642-37189-9_17openalex-snapshot
Impact of Different Recombination Methods in a Mutation-Specific MOEA for a Biochemical Application
inferred← citeshttps://doi.org/10.1007/978-981-10-1128-3_4openalex-snapshot
Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages
inferred← citeshttps://doi.org/10.1007/s00210-022-02256-wopenalex-snapshot
Sesquiterpene from Polygonum barbatum disrupts mitochondrial membrane potential to induce apoptosis and inhibits metastasis by downregulating matrix metalloproteinase and osteopontin in NCI-H460 cells
inferred← citeshttps://doi.org/10.1007/s00214-022-02921-6openalex-snapshot
A theoretical study on aza-Michael additions
inferred← citeshttps://doi.org/10.1007/s00216-022-04059-7openalex-snapshot
Molecular networking and collision cross section prediction for structural isomer and unknown compound identification in plant metabolomics: a case study applied to Zhanthoxylum heitzii extracts
inferred← citeshttps://doi.org/10.1007/s00894-018-3802-9openalex-snapshot
Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?
inferred← citeshttps://doi.org/10.1007/s00894-020-04571-6openalex-snapshot
GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
inferred← citeshttps://doi.org/10.1007/s10822-015-9859-yopenalex-snapshot
Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches
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/s10822-017-0089-3openalex-snapshot
Bioactive focus in conformational ensembles: a pluralistic approach
inferred← citeshttps://doi.org/10.1007/s10822-018-0142-xopenalex-snapshot
Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3
inferred← citeshttps://doi.org/10.1007/s10822-021-00395-5openalex-snapshot
COSMO-RS predictions of logP in the SAMPL7 blind challenge
inferred← citeshttps://doi.org/10.1007/s10822-026-00794-6openalex-snapshot
Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents
inferred← citeshttps://doi.org/10.1007/s10875-025-01933-8openalex-snapshot
Identification of Potential Therapeutic Agents for Type I Interferonopathy Using iPSC-Based Disease Modeling
inferred← citeshttps://doi.org/10.1007/s10965-010-9532-zopenalex-snapshot
Polymerization of p-nitrobenzyl acrylate under microwave irradiation and their optical properties
inferred← citeshttps://doi.org/10.1007/s11030-019-10020-1openalex-snapshot
Molecular modeling of a series of dehydroquinate dehydratase type II inhibitors of Mycobacterium tuberculosis and design of new binders
inferred← citeshttps://doi.org/10.1007/s11172-011-0131-xopenalex-snapshot
Pre-organization of diarylideneacetonyl crownophanes in single crystals to photochemical transformations
inferred← citeshttps://doi.org/10.1007/s11224-022-01920-4openalex-snapshot
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds
inferred← citeshttps://doi.org/10.1007/s11244-021-01506-0openalex-snapshot
Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States
inferred← citeshttps://doi.org/10.1007/s11244-021-01543-9openalex-snapshot
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
inferred← citeshttps://doi.org/10.1007/s11418-025-01965-9openalex-snapshot
Nemophilosides A–I, nine meroterpenoid glucosides isolated from Nemophila menziesii
inferred← citeshttps://doi.org/10.1007/s12013-024-01421-7openalex-snapshot
Exploring Bioactive Compounds of Rauvolfia tetraphylla L. (RT) for 3CLprotease of SARS-CoV2: GC-MS Analysis and In-Silico Studies
inferred← citeshttps://doi.org/10.1007/s12539-017-0280-1openalex-snapshot
Homology Modeling of 5-alpha-Reductase 2 Using Available Experimental Data
inferred← citeshttps://doi.org/10.1007/s42247-021-00213-6openalex-snapshot
In silico virtual screening of lead compounds for major antigenic sites in respiratory syncytial virus fusion protein
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02559-2openalex-snapshot
Pharmacophore Modeling: 1 – Methods
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00033-8openalex-snapshot
A hitchhiker guide to modeling homogeneous catalysis
inferred← citeshttps://doi.org/10.1016/bs.arcc.2024.10.003openalex-snapshot
Toward AI/ML-assisted discovery of transition metal complexes
inferred← citeshttps://doi.org/10.1016/j.abb.2023.109696openalex-snapshot
Biochemical interactions between the Atm1-like transporter from Novosphingobium aromaticivorans and heavy metals
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.158173openalex-snapshot
Identifying the effect of tributyl phosphate on the growth of PbTe quantum dots: Linking experimental and theoretical approaches
inferred← citeshttps://doi.org/10.1016/j.atmosenv.2021.118817openalex-snapshot
Comparison results of eight oxygenated organic molecules: Unexpected contribution to new particle formation in the atmosphere
inferred← citeshttps://doi.org/10.1016/j.atmosenv.2024.120839openalex-snapshot
In silico modelling of radiative efficiencies of anthropogenic greenhouse gases
inferred← citeshttps://doi.org/10.1016/j.bbagen.2022.130290openalex-snapshot
Mechanistic insights on anserine hydrolyzing activities of human carnosinases
inferred← citeshttps://doi.org/10.1016/j.bbamcr.2026.120181openalex-snapshot
Mupirocin-mediated downregulation of claudin-14 enhances chemosensitivity in human colorectal cancer cells
inferred← citeshttps://doi.org/10.1016/j.bbamem.2016.11.005openalex-snapshot
Contributions of the membrane dipole potential to the function of voltage-gated cation channels and modulation by small molecule potentiators
inferred← citeshttps://doi.org/10.1016/j.bcp.2014.06.026openalex-snapshot
Zhankuic acid A as a novel JAK2 inhibitor for the treatment of concanavalin A-induced hepatitis
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.01.042openalex-snapshot
Dibrefeldins A and B, A pair of epimers representing the first brefeldin A dimers with cytotoxic activities from Penicillium janthinellum
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.104826openalex-snapshot
Inducing new bioactive metabolites production from coculture of Pestalotiopsis sp. and Penicillium bialowiezense
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.105091openalex-snapshot
New secondary metabolites with immunosuppressive and BChE inhibitory activities from an endophytic fungus Daldinia sp. TJ403-LS1
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.105452openalex-snapshot
New α-pyrone derivatives with herbicidal activity from the endophytic fungus Alternaria brassicicola
inferred← citeshttps://doi.org/10.1016/j.bioorg.2022.105943openalex-snapshot
An unprecedented ergostane with a 6/6/5 tricyclic 13(14 → 8)abeo-8,14-seco skeleton from Talaromyces adpressus
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.03.067openalex-snapshot
Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.02.039openalex-snapshot
Aralkyl selenoglycosides and related selenosugars in acetylated form activate protein phosphatase-1 and -2A
inferred← citeshttps://doi.org/10.1016/j.carres.2012.08.016openalex-snapshot
Conformational behavior of peracetylated β-d-mannopyranosyl methanesulfonamide: implications for the mechanism of sulfonamidoglycosylation of carbohydrate derivatives
inferred← citeshttps://doi.org/10.1016/j.cbi.2015.01.016openalex-snapshot
Inhibition of the insulin-like growth factor 1 receptor by CHM-1 blocks proliferation of glioblastoma multiforme cells
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.08.065openalex-snapshot
Comparison of different models predicting the phospholipid-membrane water partition coefficients of charged compounds
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2018.12.120openalex-snapshot
Toxicological effects of bisphenol A exposure-induced cancer cells migration via activating directly integrin β1
inferred← citeshttps://doi.org/10.1016/j.chroma.2016.09.062openalex-snapshot
Towards a chromatographic similarity index to establish localized quantitative structure-retention models for retention prediction: Use of retention factor ratio
inferred← citeshttps://doi.org/10.1016/j.chroma.2017.02.054openalex-snapshot
Towards a chromatographic similarity index to establish localised quantitative structure-retention relationships for retention prediction. II Use of Tanimoto similarity index in ion chromatography
inferred← citeshttps://doi.org/10.1016/j.chroma.2017.09.016openalex-snapshot
Towards a chromatographic similarity index to establish localised Quantitative Structure-Retention Relationships for retention prediction. III Combination of Tanimoto similarity index, log P , and retention factor ratio to identify optimal analyte training sets for ion chromatography
inferred← citeshttps://doi.org/10.1016/j.chroma.2019.460508openalex-snapshot
Localised quantitative structure–retention relationship modelling for rapid method development in reversed-phase high performance liquid chromatography
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2024.134184openalex-snapshot
Glycidyl methyl ether: A safer alternative to ethylene oxide for designing ethoxy-free non-ionic surfactants
inferred← citeshttps://doi.org/10.1016/j.commatsci.2022.111465openalex-snapshot
Direct space approach in action: Challenging structure solution of microcrystalline materials using the EXPO software
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107751openalex-snapshot
An optimization algorithm for conformer generation based on the bond contribution ranking
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2012.11.009openalex-snapshot
Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.04.006openalex-snapshot
Characterizing the multiple non-covalent interactions in N, S-heterocycles–diiodine complexes with focus on halogen bonding
inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141813openalex-snapshot
Uniconf: An alternative conformer generator with broad applicability
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142256openalex-snapshot
Accurate gas-phase thermochemistry of commercially utilized brominated flame retardants
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.12.002openalex-snapshot
History of 3D pharmacophore searching: commercial, academic and open-source tools
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.02.014openalex-snapshot
Computational prediction of chemical reactions: current status and outlook
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.09.052openalex-snapshot
MED-3DMC: A new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.10.057openalex-snapshot
Amaryllidaceae alkaloids with new framework types from Zephyranthes candida as potent acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.09.026openalex-snapshot
Synthesis, biological evaluation and quantitative structure-active relationships of 1,3-thiazolidin-4-one derivatives. A promising chemical scaffold endowed with high antifungal potency and low cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.01.045openalex-snapshot
Ridaifen-F conjugated with cell-penetrating peptides inhibits intracellular proteasome activities and induces drug-resistant cell death
inferred← citeshttps://doi.org/10.1016/j.ejps.2015.07.014openalex-snapshot
QSAR study and conformational analysis of 4-arylthiazolylhydrazones derived from 1-indanones with anti-Trypanosoma cruzi activity
inferred← citeshttps://doi.org/10.1016/j.electacta.2023.142428openalex-snapshot
Corrosion inhibition with a perezone-impregnated Mg/Al hydrotalcite coating in AS21 alloy
inferred← citeshttps://doi.org/10.1016/j.fitote.2017.10.022openalex-snapshot
Azacoccones A − E, five new aza-epicoccone derivatives from Aspergillus flavipes
inferred← citeshttps://doi.org/10.1016/j.fitote.2019.01.007openalex-snapshot
Ent-kauranes from the Chinese Excoecaria agallocha L. and NF-κB inhibitory activity
inferred← citeshttps://doi.org/10.1016/j.fitote.2020.104774openalex-snapshot
Diterpenoids from Callicarpa rubella and their in vitro anti-NLRP3 inflammasome activity
inferred← citeshttps://doi.org/10.1016/j.fluid.2010.07.014openalex-snapshot
Predictive correlations based on large experimental datasets: Critical constants for pure compounds
inferred← citeshttps://doi.org/10.1016/j.foodchem.2018.02.101openalex-snapshot
Application of an advanced and wide scope non-target screening workflow with LC-ESI-QTOF-MS and chemometrics for the classification of the Greek olive oil varieties
inferred← citeshttps://doi.org/10.1016/j.foodchem.2024.142268openalex-snapshot
Development of a QSAR model to predict protein-flavor binding in protein-rich food systems
inferred← citeshttps://doi.org/10.1016/j.ijoes.2024.100843openalex-snapshot
Electrochemical and theoretical evaluation of loratadine as corrosion inhibitor for X65 steel in 1M HCl aqueous solution
inferred← citeshttps://doi.org/10.1016/j.jbc.2022.102331openalex-snapshot
Extracellular loop 2 of G protein–coupled olfactory receptors is critical for odorant recognition
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2009.11.030openalex-snapshot
MATEO: A software package for the molecular design of energetic materials
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.09.007openalex-snapshot
Embracing chemical and structural diversity with UCONGA: A universal conformer generation and analysis program
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.11.005openalex-snapshot
A molecular modelling study of the effects of pivalate ligand substitutions on the magnetic properties of chromium-wheels host complexes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109106openalex-snapshot
The simpler the better? Enthalpies of formation and entropies of short-chain chlorinated paraffins by ab initio, DFT, group additivity and semiempirical approximations
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2019.02.011openalex-snapshot
Ni-stabilizing additives for completion of Ni-rich layered cathode systems in lithium-ion batteries: An Ab initio study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.10.054openalex-snapshot
Solvent effect in keto–enol tautomerism for a polymerizable β-ketonitrile monomer. Spectroscopy and theoretical study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.01.052openalex-snapshot
Fluorescent triazolyl spirooxazolidines: Synthesis and NMR stereochemical studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127346openalex-snapshot
Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.108124openalex-snapshot
Linking experimental findings and theoretical insights on the mechanochemical synthesis of PbTe quantum dots: The effect of ethylene glycol
inferred← citeshttps://doi.org/10.1016/j.parint.2021.102366openalex-snapshot
Computer aided drug discovery review for infectious diseases with case study of anti-Chagas project
inferred← citeshttps://doi.org/10.1016/j.phytochem.2015.02.009openalex-snapshot
Hyperascyrones A–H, polyprenylated spirocyclic acylphloroglucinol derivatives from Hypericum ascyron Linn.
inferred← citeshttps://doi.org/10.1016/j.phytochem.2018.10.017openalex-snapshot
Rhodomicranosides A−I, analgesic diterpene glucosides with diverse carbon skeletons from Rhododendron micranthum
inferred← citeshttps://doi.org/10.1016/j.phytochem.2019.05.018openalex-snapshot
Mangiterpenes A–C and 2′,3′-seco-manginoid C, four sesquiterpene/monoterpene–shikimate–conjugated spirocyclic meroterpenoids from Guignardia mangiferae
inferred← citeshttps://doi.org/10.1016/j.phytochem.2023.113615openalex-snapshot
Phytochemical investigation of Scutellaria scordiifolia and its trypanocidal activity
inferred← citeshttps://doi.org/10.1016/j.phytol.2018.05.033openalex-snapshot
New 30-ketophragmalins with anti-breast cancer activity against MDA-MB-453 cells from the Godavari mangrove, Xylocarpus moluccensis (Lam.) M. Roem
inferred← citeshttps://doi.org/10.1016/j.phytol.2022.12.017openalex-snapshot
Chemical constituents from the fungus Phellinus baumii and their anti-inflammatory activity
inferred← citeshttps://doi.org/10.1016/j.phytol.2023.01.011openalex-snapshot
(-)-Amarbellisine is none other than (-)-montanine: A CASE-3D and dereplication NMR study
inferred← citeshttps://doi.org/10.1016/j.proci.2018.05.056openalex-snapshot
On-the-fly ab initio calculations toward accurate rate coefficients
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102592openalex-snapshot
Glucofuranose as corrosion inhibitor in API 5 L X70 steel immersed in NaCl 3 % by different hydrodynamic conditions and theoretical study
inferred← citeshttps://doi.org/10.1016/j.saa.2023.123484openalex-snapshot
Understanding the surrounding effects on Raman optical activity signatures of a chiral cage system: Cryptophane-PP-111
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2019.07.225openalex-snapshot
A curated knowledgebase on endocrine disrupting chemicals and their biological systems-level perturbations
inferred← citeshttps://doi.org/10.1016/j.semcancer.2021.07.012openalex-snapshot
Virtual screening of potential anticancer drugs based on microbial products
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.106146openalex-snapshot
Exploring the morphology of LiFePO4 modified by ethylene glycol: An integrated computational-experimental study
inferred← citeshttps://doi.org/10.1016/j.tet.2018.05.028openalex-snapshot
A pair of epimeric cassane-type diterpenoids and a new labdane-type derivative from Caesalpinia decapetala
inferred← citeshttps://doi.org/10.1016/j.tet.2020.131865openalex-snapshot
Comparisons of different force fields in conformational analysis and searching of organic molecules: A review
inferred← citeshttps://doi.org/10.1016/s1875-5364(19)30116-5openalex-snapshot
Bipolarins A–H, eight new ophiobolin-type sesterterpenes with antimicrobial activity from fungus Bipolaris sp. TJ403-B1
inferred← citeshttps://doi.org/10.1016/s1875-5364(19)30118-9openalex-snapshot
Clerodane diterpenoids with potential anti-inflammatory activity from the leaves and twigs of Callicarpa cathayana
inferred← citeshttps://doi.org/10.1021/acs.analchem.1c02348openalex-snapshot
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
inferred← citeshttps://doi.org/10.1021/acs.analchem.6b04282openalex-snapshot
Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis Using a Combination of Quantitative Structure–Retention Relationships and Design of Experiments
inferred← citeshttps://doi.org/10.1021/acs.analchem.7b01187openalex-snapshot
In Silico Screening of Two-Dimensional Separation Selectivity for Ion Chromatography × Capillary Electrophoresis Separation of Low-Molecular-Mass Organic Acids
inferred← citeshttps://doi.org/10.1021/acs.analchem.8b02084openalex-snapshot
Retention Index Prediction Using Quantitative Structure–Retention Relationships for Improving Structure Identification in Nontargeted Metabolomics
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00361openalex-snapshot
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
inferred← citeshttps://doi.org/10.1021/acs.est.5b01584openalex-snapshot
Calculating Equilibrium Phase Distribution during the Formation of Secondary Organic Aerosol Using COSMO therm
inferred← citeshttps://doi.org/10.1021/acs.jchemed.0c00117openalex-snapshot
Teaching and Learning Computational Drug Design: Student Investigations of 3D Quantitative Structure–Activity Relationships through Web Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00025openalex-snapshot
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01038openalex-snapshot
Benchmark of Generic Shapes for Macrocycles
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00530openalex-snapshot
Human Estrogen Receptor α Antagonists. Part 1: 3-D QSAR-Driven Rational Design of Innovative Coumarin-Related Antiestrogens as Breast Cancer Suppressants through Structure-Based and Ligand-Based Studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00436openalex-snapshot
Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures with DynaDock
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00559openalex-snapshot
Bovine Serum Amine Oxidase and Polyamine Analogues: Chemical Synthesis and Biological Evaluation Integrated with Molecular Docking and 3-D QSAR Studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00934openalex-snapshot
Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01120openalex-snapshot
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00563openalex-snapshot
High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01309openalex-snapshot
Molecular Gas-Phase Conformational Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01519openalex-snapshot
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01816openalex-snapshot
Physics-Informed Generative Model for Drug-like Molecule Conformers
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01524openalex-snapshot
ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00136openalex-snapshot
LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00243openalex-snapshot
First-Principles Molecular Structure Search with a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00654openalex-snapshot
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00871openalex-snapshot
Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01613openalex-snapshot
CSMILES: A Compact, Human-Readable SMILES Extension for Conformations
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02794openalex-snapshot
Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00608openalex-snapshot
Understanding the Molecular Determinant of Reversible Human Monoamine Oxidase B Inhibitors Containing 2H-Chromen-2-One Core: Structure-Based and Ligand-Based Derived Three-Dimensional Quantitative Structure–Activity Relationships Predictive Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00613openalex-snapshot
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00259openalex-snapshot
3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic Table
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00221openalex-snapshot
Conformation Generation: The State of the Art
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00346openalex-snapshot
Benchmarking of Computational Methods for Creation of Retention Models in Quantitative Structure–Retention Relationships Studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00505openalex-snapshot
Benchmarking Commercial Conformer Ensemble Generators
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00314openalex-snapshot
Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00324openalex-snapshot
Algorithmic Analysis of Cahn–Ingold–Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00704openalex-snapshot
Conformator: A Novel Method for the Generation of Conformer Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00648openalex-snapshot
Efficient Amino Acid Conformer Search with Bayesian Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01078openalex-snapshot
Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00280openalex-snapshot
Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00565openalex-snapshot
Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01177openalex-snapshot
Accurate Enthalpies of Formation for Bioactive Compounds from High-Level Ab Initio Calculations with Detailed Conformational Treatment: A Case of Cannabinoids
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00930openalex-snapshot
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01183openalex-snapshot
Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00945openalex-snapshot
Context-Driven Exploration of Complex Chemical Reaction Networks
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00718openalex-snapshot
New Inhibitors of Indoleamine 2,3-Dioxygenase 1: Molecular Modeling Studies, Synthesis, and Biological Evaluation
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.0c00165openalex-snapshot
Modified Fusicoccane-Type Diterpenoids from Alternaria brassicicola
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c00398openalex-snapshot
Computational Structural Revision of a 4-Hydroxy-3-(1′-angeloyloxy-2′,3′-epoxy-3′-methyl)butylacetophenone Compound from Ageratina grandifolia
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c00738openalex-snapshot
Benzophenone Glucosides and B-Type Proanthocyanidin Dimers from Zambian Cassia abbreviata and Their Trypanocidal Activities
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c01105openalex-snapshot
Metabolomics-Guided Discovery of Bipolarolides H–O, New Ophiobolin-Type Sesterterpenes with Antibacterial Activity from the Marine-Derived Fungus Uzbekistanica storfjordensis sp. nov.
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c01254openalex-snapshot
Isolation of Antiplasmodial Oxazoles and Isoflavonoids from the Roots of Oxytropis trichophysa and Total Synthesis of Oxazole-type Alkaloids
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6b00910openalex-snapshot
Diterpenoids of the Cassane Type from Caesalpinia decapetala
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6b01178openalex-snapshot
Tricyclic Polyprenylated Acylphloroglucinols from St John’s Wort, Hypericum perforatum
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.7b00889openalex-snapshot
Protoilludane, Illudalane, and Botryane Sesquiterpenoids from the Endophytic Fungus Phomopsis sp. TJ507A
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.7b01082openalex-snapshot
Isolation, Characterization, and Structure–Activity Relationship Analysis of Abietane Diterpenoids fromCallicarpa bodinierias Spleen Tyrosine Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b00541openalex-snapshot
Propolis Components from Stingless Bees Collected on South Sulawesi, Indonesia, and Their Xanthine Oxidase Inhibitory Activity
showing the first 200 of 410
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.