Research graph
References from Rational Coformer Screening of Multicomponent Crystals of Abiraterone Acetate Using Machine Learning (ML) and Multicomponent Hydrogen Bond Propensity (MCHBP): A Comprehensive Structural and Computational Investigation. Local targets link to admitted publications; unresolved targets remain external evidence.
Crystal Engineering of Pharmaceutical Cocrystals in the Discovery and Development of Improved Drugs
10.1021/acs.chemrev.1c00987 · 2022 · External reference
Coupling Complementary Strategy to Flexible Graph Neural Network for Quick Discovery of Coformers in Diverse Cocrystal Materials
10.1038/s41467-021-26226-7 · 2021 · External reference
Playing with Isostructurality from Binary Cocrystals to Ternary Cocrystal Solvates of Quercetin: Tuning Colors of Pigments
10.1021/acs.cgd.2c00424 · 2022 · External reference
Cocrystal Engineering: A Collaborative Strategy toward Functional Materials
10.1002/adma.201902328 · 2019 · External reference
Improved Stability and Smart-Material Functionality Realized in an Energetic Cocrystal
10.1002/anie.201104164 · 2011 · External reference
Development and Evolution of Energetic Cocrystals
10.1021/acs.accounts.0c00830 · 2021 · External reference
Crystal Engineering for Creating Low-Sensitivity and Highly Energetic Materials
10.1021/acs.cgd.8b00929 · 2018 · External reference
Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by Unexpected Stacking Transformation from H- to J- and X-Aggregation
10.1021/acsnano.0c05367 · 2020 · External reference
Achieving Balanced Energetics through Cocrystallization
10.1002/anie.201908709 · 2019 · External reference
10.1039/9781788012874
10.1039/9781788012874 · 2018 · External reference
Unresolved reference
External reference
Cocrystals by Design: A Rational Coformer Selection Approach for Tackling the API Problems
10.3390/pharmaceutics15041161 · 2023 · External reference
The Supramolecular Synthon Approach in Crystal Engineering
10.1021/acs.chemrev.8b00504 · 2019 · External reference
Salt or Cocrystal? A New Method for Predicting ΔpKa
10.1021/mp0601345 · 2007 · External reference
Hydrogen-Bond Propensity as a Tool for Coformer Selection
10.1107/s0108768107010134 · 2007 · External reference
The Use of Electrostatic Potential for Analysis of Molecular Crystal Packing
10.1039/c5ce01264a · 2015 · External reference
A New Approach to Molecular Complementarity in Cocrystals
10.1021/acs.cgd.8b01453 · 2019 · External reference
10.1201/9781420006834
10.1201/9781420006834 · 2007 · External reference
Dynamics in Crystal Structure Prediction
10.1002/anie.201411591 · 2015 · External reference
Predicting Crystal Structures of Organic Compounds
10.1039/c3cs60279f · 2014 · External reference
COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design
10.1021/je900005p · 2011 · External reference
Computational Limitations in Cocrystal Prediction
10.1039/d0ce01067h · 2020 · External reference
Machine-Learning-Guided Cocrystal Prediction Based on Large Database
10.1021/acs.cgd.0c00767 · 2020 · External reference
Cocrystal Prediction Using Machine Learning Models and Descriptors
10.3390/app11031323 · 2021 · External reference
Will They Co-crystallize?
10.1039/c7ce00587c · 2017 · External reference
Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acid Cocrystal Using 1D and 2D Molecular Descriptors
10.1021/acs.cgd.9b00318 · 2019 · External reference
Cocrystal Virtual Screening Based on the XGBoost Machine Learning Model
10.1016/j.cclet.2022.107964 · 2023 · External reference
Molecular representations for machine learning applications in chemistry
10.1002/qua.26870 · 2022 · External reference
Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index
10.1016/j.ejps.2017.07.004 · 2017 · External reference
Co-crystal Prediction by Artificial Neural Networks
10.1002/anie.202009467 · 2020 · External reference
Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement
10.3390/pharmaceutics14102198 · 2022 · External reference
Prediction of Solid-State Properties of Cocrystals Using Artificial Neural Network Modeling
10.1021/acs.cgd.7b00966 · 2018 · External reference
Speeding Up the Cocrystallization Process: Machine Learning-Combined Methods for the Prediction of Multicomponent Systems
10.1021/acs.cgd.3c00696 · 2023 · External reference
Efficient Cocrystal Coformer Screening Based on a Machine Learning Strategy: A Case Study for the Preparation of Imatinib Cocrystal
10.1016/j.ejpb.2024.114201 · 2024 · External reference
Abiraterone Acetate: A Promising Drug for Castration-Resistant Prostate Cancer
10.2217/fon.10.48 · 2010 · External reference
Improving Solubility of Poorly Soluble Abiraterone Acetate by Cocrystal Design Aided by In Silico Screening
10.1021/acs.cgd.0c00153 · 2020 · External reference
Improving the Dissolution Behaviors and Bioavailability of Abiraterone Acetate via Multicomponent Crystal Forms
10.1016/j.ijpharm.2022.121460 · 2022 · External reference
The Cambridge Structural Database
10.1107/s2052520616003954 · 2016 · External reference
SMILES, a Chemical Language and Information System
10.1021/ci00057a005 · 1988 · External reference
A Molecular Descriptor Calculator
10.1186/s13321-018-0258-y · 2018 · External reference
Unresolved reference
External reference
Systematic investigation of hydrogen-bond propensities for informing co-crystal design and assembly
10.1039/c9ce01196j · 2019 · External reference
Knowledge-based approaches to co-crystal design
10.1039/c4ce00316k · 2014 · External reference
Unresolved reference
External reference
Short History of SHELX
10.1107/s0108767307043930 · 2008 · External reference
CrystalExplorer: A Program for Hirshfeld Surface Analysis, Visualization and Quantitative Analysis of Molecular Crystals
10.1107/s1600576721002910 · 2021 · External reference
Density-Functional Thermochemistry. III. The Role of Exact Exchange
10.1063/1.464913 · 1993 · External reference
Development of the Colle−Salvetti Correlation-Energy Formula into a Functional of the Electron Density
10.1103/physrevb.37.785 · 1988 · External reference
Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11−18
10.1063/1.438980 · 1980 · External reference
Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions
10.1063/1.438955 · 1980 · External reference
Unresolved reference
External reference
Natural Bond Orbital Methods
10.1002/wcms.51 · 2012 · External reference
A Multifunctional Wavefunction Analyzer
10.1002/jcc.22885 · 2012 · External reference
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory
10.1002/jcc.26068 · 2019 · External reference
Unresolved reference
External reference
VMD: Visual Molecular Dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids: Cocrystal Screening via Solution-Mediated Phase Transformation
10.1021/cg501204k · 2014 · External reference
Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines
10.1021/cg801145c · 2009 · External reference
The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
10.1021/mp0601345 · 2007 · External reference
Cruz-Cabeza; Acid−base crystalline complexes and the pKa rule
10.1039/c2ce26055g · 2012 · External reference
Vibrational Spectroscopic Studies of Cocrystals and Salts. 3. Cocrystal Products Formed by Benzenecarboxylic Acids and Their Sodium Salts
10.1021/cg100099w · 2010 · External reference
Molecular Conformation, Vibrational Spectroscopic and NBO Analysis of Atenolol and Atenolol−Hydrochlorothiazide Cocrystals
10.1016/j.saa.2019.117200 · 2019 · External reference
Molecular structure investigation of organic cocrystals of 1,10-phenanthroline-5,6-dione with aryloxyacetic acid: A combined experimental and theoretical study
10.1016/j.saa.2014.05.020 · 2014 · External reference
Crystal engineering: a holistic review
10.1002/anie.200700534 · 2007 · External reference
Pharmaceutical cocrystals: an overview of synthesis, characterization, and applications
10.1016/j.molstruc.2025.143682 · 2026 · External reference
Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-TDG, theoretical calculations and molecular docking of (Z)4,4’-bis[-3-N-ehtyl-2-N’-(phenylimino)thiazolidin-4-one]methane
10.1016/j.molstruc.2022.134781 · 2023 · External reference
Accurate lattice energies for molecular cocrystals from experimental crystal structures
10.1021/acs.jctc.7b01200 · 2018 · External reference
The Electrostatic Potential: An Overview
10.1002/wcms.19 · 2011 · External reference
Multicomponent Crystals of Clozapine with Improved Solubility: A Combined Theoretical and Experimental Strategy on Coformer Screening and Structure−Property Relationships
10.1021/acs.cgd.3c00683 · 2023 · External reference
Vibrational Analysis and Chemical Activity of Paracetamol−Oxalic Acid Cocrystal Based on Monomer and Dimer Calculations
10.1039/c5ra24402a · 2016 · External reference
Natural Hybrid Orbitals
10.1021/ja00544a007 · 1980 · External reference
NBO 6.0: Natural Bond Orbital Analysis Program
10.1002/jcc.23266 · 2013 · External reference
Intermolecular Interactions from a Natural Bond Orbital, Donor−Acceptor Viewpoint
10.1021/cr00088a005 · 1988 · External reference
Different Outcomes of Multicomponent Reactions between 4-Fluorobenzoic Acid and 2-Amino-5-nitro/chloropyridines
10.1016/j.molstruc.2026.145451 · 2026 · External reference
Melting point−solubility structure correlations in multicomponent crystals containing fumaric or adipic acid
10.1039/c4ce01298d · 2014 · External reference
Physicochemical properties of pharmaceutical co-crystals: A case study of ten AMG 517 co-crystals
10.1021/cg800173d · 2008 · External reference
Investigation of Poor Solubility of a Salt-Cocrystal Hydrate: A Case Study of the Common-Ion Effect in Betrixaban, an Anticoagulant Drug
10.1021/acs.molpharmaceut.0c01045 · 2021 · External reference
Cocrystal Engineering: A Collaborative Strategy toward Functional Materials
10.1002/adma.201902328 · ExternalCitation · doi-reference
Crystal engineering: a holistic review
10.1002/anie.200700534 · ExternalCitation · doi-reference
Improved Stability and Smart-Material Functionality Realized in an Energetic Cocrystal
10.1002/anie.201104164 · ExternalCitation · doi-reference
Dynamics in Crystal Structure Prediction
10.1002/anie.201411591 · ExternalCitation · doi-reference
Achieving Balanced Energetics through Cocrystallization
10.1002/anie.201908709 · ExternalCitation · doi-reference
Co-crystal Prediction by Artificial Neural Networks
10.1002/anie.202009467 · ExternalCitation · doi-reference
A Multifunctional Wavefunction Analyzer
10.1002/jcc.22885 · ExternalCitation · doi-reference
NBO 6.0: Natural Bond Orbital Analysis Program
10.1002/jcc.23266 · ExternalCitation · doi-reference
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory
10.1002/jcc.26068 · ExternalCitation · doi-reference
Molecular representations for machine learning applications in chemistry
10.1002/qua.26870 · ExternalCitation · doi-reference
The Electrostatic Potential: An Overview
10.1002/wcms.19 · ExternalCitation · doi-reference
Natural Bond Orbital Methods
10.1002/wcms.51 · ExternalCitation · doi-reference
VMD: Visual Molecular Dynamics
10.1016/0263-7855(96)00018-5 · ExternalCitation · doi-reference
Cocrystal Virtual Screening Based on the XGBoost Machine Learning Model
10.1016/j.cclet.2022.107964 · ExternalCitation · doi-reference
Efficient Cocrystal Coformer Screening Based on a Machine Learning Strategy: A Case Study for the Preparation of Imatinib Cocrystal
10.1016/j.ejpb.2024.114201 · ExternalCitation · doi-reference
Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index
10.1016/j.ejps.2017.07.004 · ExternalCitation · doi-reference
Improving the Dissolution Behaviors and Bioavailability of Abiraterone Acetate via Multicomponent Crystal Forms
10.1016/j.ijpharm.2022.121460 · ExternalCitation · doi-reference
Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-TDG, theoretical calculations and molecular docking of (Z)4,4’-bis[-3-N-ehtyl-2-N’-(phenylimino)thiazolidin-4-one]methane
10.1016/j.molstruc.2022.134781 · ExternalCitation · doi-reference
Pharmaceutical cocrystals: an overview of synthesis, characterization, and applications
10.1016/j.molstruc.2025.143682 · ExternalCitation · doi-reference
Different Outcomes of Multicomponent Reactions between 4-Fluorobenzoic Acid and 2-Amino-5-nitro/chloropyridines
10.1016/j.molstruc.2026.145451 · ExternalCitation · doi-reference
Molecular structure investigation of organic cocrystals of 1,10-phenanthroline-5,6-dione with aryloxyacetic acid: A combined experimental and theoretical study
10.1016/j.saa.2014.05.020 · ExternalCitation · doi-reference
Molecular Conformation, Vibrational Spectroscopic and NBO Analysis of Atenolol and Atenolol−Hydrochlorothiazide Cocrystals
10.1016/j.saa.2019.117200 · ExternalCitation · doi-reference
Development and Evolution of Energetic Cocrystals
10.1021/acs.accounts.0c00830 · ExternalCitation · doi-reference
Improving Solubility of Poorly Soluble Abiraterone Acetate by Cocrystal Design Aided by In Silico Screening
10.1021/acs.cgd.0c00153 · ExternalCitation · doi-reference
Machine-Learning-Guided Cocrystal Prediction Based on Large Database
10.1021/acs.cgd.0c00767 · ExternalCitation · doi-reference
Playing with Isostructurality from Binary Cocrystals to Ternary Cocrystal Solvates of Quercetin: Tuning Colors of Pigments
10.1021/acs.cgd.2c00424 · ExternalCitation · doi-reference
Multicomponent Crystals of Clozapine with Improved Solubility: A Combined Theoretical and Experimental Strategy on Coformer Screening and Structure−Property Relationships
10.1021/acs.cgd.3c00683 · ExternalCitation · doi-reference
Speeding Up the Cocrystallization Process: Machine Learning-Combined Methods for the Prediction of Multicomponent Systems
10.1021/acs.cgd.3c00696 · ExternalCitation · doi-reference
Prediction of Solid-State Properties of Cocrystals Using Artificial Neural Network Modeling
10.1021/acs.cgd.7b00966 · ExternalCitation · doi-reference
Crystal Engineering for Creating Low-Sensitivity and Highly Energetic Materials
10.1021/acs.cgd.8b00929 · ExternalCitation · doi-reference
A New Approach to Molecular Complementarity in Cocrystals
10.1021/acs.cgd.8b01453 · ExternalCitation · doi-reference
Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acid Cocrystal Using 1D and 2D Molecular Descriptors
10.1021/acs.cgd.9b00318 · ExternalCitation · doi-reference
Crystal Engineering of Pharmaceutical Cocrystals in the Discovery and Development of Improved Drugs
10.1021/acs.chemrev.1c00987 · ExternalCitation · doi-reference
The Supramolecular Synthon Approach in Crystal Engineering
10.1021/acs.chemrev.8b00504 · ExternalCitation · doi-reference
Accurate lattice energies for molecular cocrystals from experimental crystal structures
10.1021/acs.jctc.7b01200 · ExternalCitation · doi-reference
Investigation of Poor Solubility of a Salt-Cocrystal Hydrate: A Case Study of the Common-Ion Effect in Betrixaban, an Anticoagulant Drug
10.1021/acs.molpharmaceut.0c01045 · ExternalCitation · doi-reference
Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by Unexpected Stacking Transformation from H- to J- and X-Aggregation
10.1021/acsnano.0c05367 · ExternalCitation · doi-reference
Vibrational Spectroscopic Studies of Cocrystals and Salts. 3. Cocrystal Products Formed by Benzenecarboxylic Acids and Their Sodium Salts
10.1021/cg100099w · ExternalCitation · doi-reference
Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids: Cocrystal Screening via Solution-Mediated Phase Transformation
10.1021/cg501204k · ExternalCitation · doi-reference
Physicochemical properties of pharmaceutical co-crystals: A case study of ten AMG 517 co-crystals
10.1021/cg800173d · ExternalCitation · doi-reference
Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines
10.1021/cg801145c · ExternalCitation · doi-reference
SMILES, a Chemical Language and Information System
10.1021/ci00057a005 · ExternalCitation · doi-reference
Intermolecular Interactions from a Natural Bond Orbital, Donor−Acceptor Viewpoint
10.1021/cr00088a005 · ExternalCitation · doi-reference
Natural Hybrid Orbitals
10.1021/ja00544a007 · ExternalCitation · doi-reference
COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design
10.1021/je900005p · ExternalCitation · doi-reference
The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
10.1021/mp0601345 · ExternalCitation · doi-reference
Coupling Complementary Strategy to Flexible Graph Neural Network for Quick Discovery of Coformers in Diverse Cocrystal Materials
10.1038/s41467-021-26226-7 · ExternalCitation · doi-reference
10.1039/9781788012874
10.1039/9781788012874 · ExternalCitation · doi-reference
Cruz-Cabeza; Acid−base crystalline complexes and the pKa rule
10.1039/c2ce26055g · ExternalCitation · doi-reference
Predicting Crystal Structures of Organic Compounds
10.1039/c3cs60279f · ExternalCitation · doi-reference
Knowledge-based approaches to co-crystal design
10.1039/c4ce00316k · ExternalCitation · doi-reference
Melting point−solubility structure correlations in multicomponent crystals containing fumaric or adipic acid
10.1039/c4ce01298d · ExternalCitation · doi-reference
The Use of Electrostatic Potential for Analysis of Molecular Crystal Packing
10.1039/c5ce01264a · ExternalCitation · doi-reference
Vibrational Analysis and Chemical Activity of Paracetamol−Oxalic Acid Cocrystal Based on Monomer and Dimer Calculations
10.1039/c5ra24402a · ExternalCitation · doi-reference
Will They Co-crystallize?
10.1039/c7ce00587c · ExternalCitation · doi-reference
Systematic investigation of hydrogen-bond propensities for informing co-crystal design and assembly
10.1039/c9ce01196j · ExternalCitation · doi-reference
Computational Limitations in Cocrystal Prediction
10.1039/d0ce01067h · ExternalCitation · doi-reference
Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions
10.1063/1.438955 · ExternalCitation · doi-reference
Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11−18
10.1063/1.438980 · ExternalCitation · doi-reference
Density-Functional Thermochemistry. III. The Role of Exact Exchange
10.1063/1.464913 · ExternalCitation · doi-reference
Development of the Colle−Salvetti Correlation-Energy Formula into a Functional of the Electron Density
10.1103/physrevb.37.785 · ExternalCitation · doi-reference
Short History of SHELX
10.1107/s0108767307043930 · ExternalCitation · doi-reference
Hydrogen-Bond Propensity as a Tool for Coformer Selection
10.1107/s0108768107010134 · ExternalCitation · doi-reference
CrystalExplorer: A Program for Hirshfeld Surface Analysis, Visualization and Quantitative Analysis of Molecular Crystals
10.1107/s1600576721002910 · ExternalCitation · doi-reference
The Cambridge Structural Database
10.1107/s2052520616003954 · ExternalCitation · doi-reference
A Molecular Descriptor Calculator
10.1186/s13321-018-0258-y · ExternalCitation · doi-reference
10.1201/9781420006834
10.1201/9781420006834 · ExternalCitation · doi-reference
Abiraterone Acetate: A Promising Drug for Castration-Resistant Prostate Cancer
10.2217/fon.10.48 · ExternalCitation · doi-reference
Cocrystal Prediction Using Machine Learning Models and Descriptors
10.3390/app11031323 · ExternalCitation · doi-reference
Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement
10.3390/pharmaceutics14102198 · ExternalCitation · doi-reference
Cocrystals by Design: A Rational Coformer Selection Approach for Tackling the API Problems
10.3390/pharmaceutics15041161 · ExternalCitation · doi-reference
