Characterization of 3D molecular structure

2000/03/01 by Ernesto Estrada · 27 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Computer Science · #Protein Structure and Dynamics #Enzyme Structure and Function #Computational Drug Discovery Methods

paper · doi:10.1016/s0009-2614(00)00158-5

Cited by

• Generative machine learning for de novo drug discovery: A systematic review
• The communicability distance in graphs
• PageRank Beyond the Web
• Estimating the distance Estrada index
• A Posteriori Error Estimate for Computing tr(f(A)) by Using the Lanczos Method
• The trace of uniform hypergraphs with application to Estrada index
• Spectral Complexity of Directed Graphs and Application to Structural\n Decomposition
• On the Kirchhoff index and the number of spanning trees of cylinder/Möbius pentagonal chain
• Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes
• Some New Lower Bounds for the Estrada Index
• Efficient computation of trees with minimal atom-bond connectivity index
• RinQ: Towards predicting central sites in proteins on current quantum computers
• The topology of fullerenes. [europepmc]
• Laplacian Estrada and normalized Laplacian Estrada indices of evolving graphs. [europepmc]
• Financial fluctuations anchored to economic fundamentals: A mesoscopic network approach. [europepmc]
• Extremal values on Zagreb indices of trees with given distance k -domination number. [europepmc]
• Exploring the 2D and 3D structural properties of topologically associating domains. [europepmc]
• Thermodynamic Analysis of Time Evolving Networks. [europepmc]
• Modelling and Recognition of Protein Contact Networks by Multiple Kernel Learning and Dissimilarity Representations. [europepmc]
• Functional Structure in Production Networks. [europepmc]
• Residue Folding Degree-Relationship to Secondary Structure Categories and Use as Collective Variable. [europepmc]
• Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes. [europepmc]
• Impact of the Russia-Ukraine Conflict on International Staple Agrifood Trade Networks. [europepmc]
• Prediction of Standard Combustion Enthalpy of Organic Compounds Combining Machine Learning and Chemical Graph Theory: A Strategy. [europepmc]
• Optimizing wireless sensor networks using fuzzy triangular snake graph models and fuzzy topological indices. [europepmc]
• Predictive modeling for physicochemical properties of β-lactam antibiotics through eigenvalue based topological indices and non linear regression techniques. [europepmc]
• Amyloid-β acute exposition affects the CA1 hippocampal network activity and its topological organization, evaluated with multielectrode arrays. [europepmc]