yusuke1997/dblp-id-title huggingface dataset:
A promising in silico protocol to develop novel PPARγ antagonists as potential anticancer agents: Design, synthesis and experimental validation via PPARγ protein activity and competitive binding assay
Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation
Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies
Chemical constituents of vegetables and fruits as potential inhibitors of lipoprotein-associated phospholipase A2: An in-silico approach toward mitigating the complications of Alzheimer's disease and atherosclerosis
Modelling chemically reacting flow systems - II : An Adaptive spatial mesh techniques for problems with discontinuities and steep fronts
Demarcation and integration of gridded data
Bioinformatics - The Machine Learning Approach
A curve-fitting program set for handling of differential pulse polarograms
On topological indices for small RNA graphs
Algorithms for Finding the Axis of a Helix: Fast Rotational and Parametric Least-squares Methods
Molecular dynamics simulations reveal the allosteric effect of F1174C resistance mutation to ceritinib in ALK-associated lung cancer
The prevalence of dementia in humans could be the result of a functional adaptation
A comparative study of different methods for the analysis of TGA curves
Coding of Chemical Structures Based on a Line Notation
Sequence Complexity and DNA Curvature
Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2
Application of a Time-delay Neural Network to Promoter Annotation in the Drosophila Melanogaster Genome
A Modified MM2 Program for Molecular Mechanics Calculations on Coordination Compounds
Computer for imagemaking : D. R. Clark (Ed.) Pergamon Press, Oxford, 1981, 152pp
Integrated microRNA and mRNA expression profile analysis of tumor-associated macrophages after exposure to single-dose irradiation
Antioxidant activity of selenenamide-based mimic as a function of the aromatic thiols nucleophilicity, a DFT-SAPE model
Computational investigations of indanedione and indanone derivatives in drug discovery: Indanone derivatives inhibits cereblon, an E3 ubiquitin ligase component
Accuracy of AlphaFold models: Comparison with short N O contacts in atomic resolution protein crystal structures
Simultaneous Quantitative UV Spectrophotometric Determination of Multicomponents of Amino Acids using Linear Neural Network
A class imbalance-aware Relief algorithm for the classification of tumors using microarray gene expression data
Exploration of Artificial Neural System for Simulation of the Halogen-exchange Fluorination Reaction
Deep learning and molecular dynamics reveal promising EZH2 inhibitors for epigenetic cancer targeting
Orphan and gene related CpG Islands follow power-law-like distributions in several genomes: Evidence of function-related and taxonomy-related modes of distribution
Drug promiscuity: Exploring the polypharmacology potential of 1, 3, 6-trisubstituted 1, 4-diazepane-7-ones as an inhibitor of the 'god father' of immune checkpoint
Immunopeptidome screening to design An immunogenic construct against PRAME positive breast cancer; An in silico study
Methods in Computatiomal Molecular Physics, NATO ASI Series B: Physics Vol. 293
Genome-wide identification and characterization of long non-coding RNAs involved in acquired resistance to gefitinib in non-small-cell lung cancer
MicroarrayCancerNet: Hybrid optimized deep learning with integration of graph CNN with 1D-CNN for cancer classification framework using microarray and seq expression data
Triple Mycobacterial ATP-synthase mutations impedes Bedaquiline binding: Atomistic and structural perspectives
Example of the advantage of the BFGS geometry optimizer over the DFP
New naphthalene derivative for cost-effective AChE inhibitors for Alzheimer's treatment: In silico identification, in vitro and in vivo validation
Development of an epitope-based vaccine inhibiting immune cells rolling and migration against atherosclerosis using in silico approaches
Robust biomarker screening from gene expression data by stable machine learning-recursive feature elimination methods
New Conjugated Polyenes with 1, 3-dialkyl-2-thiobarbituric Acid Moiety As Materials for Nonlinear Optics: Theoretical Calculations, Synthesis and Spectral Properties
Lycopene destabilizes preformed Aβ fibrils: Mechanistic insights from all-atom molecular dynamics simulation
An in silico analysis of primary and secondary structure specificity determinants for human peptidylarginine deiminase types 2 and 4
Computational evaluation of indole alkaloids as inhibitors of 3-hydroxykynurenine transaminase in malaria vector control
Protein short loop prediction in terms of a structural alphabet
Resolution by Polarographic Techniques of the Ternary Mixture of Captan, Captafol and Folpet by using PLS Calibration and Artificial Neuronal Networks
Estimating structure quality trends in the Protein Data Bank by equivalent resolution
POLAT: Protein function prediction based on soft mask graph network and residue-Label ATtention
Versatile Computer-based Instrumentation for the Application of Three-dimensional Voltammetry
The complex task of choosing a de novo assembly: Lessons from fungal genomes
TAome analysis of type-II toxin-antitoxin system from Xenorhabdus nematophila
Erratum to "Angle dependent total cross sections and the optical theorem": [Computational Chemistry and Biology 25(1) (2001) 55-67]
Bacterial genomes lacking long-range correlations may not be modeled by low-order Markov chains: The role of mixing statistics and frame shift of neighboring genes
Calculation of the crystal field hamiltonian for an arbitrary distribution of ligands
Algebraic Constructs for the Graphical and Computational Solution to Balancing Chemical Equations
Discovery of novel indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors by virtual screening
GRANNY, a companion to GRAMPS for the real-time manipulation of macromolecular models
Eletronic publishing and chemical text processing - II. Character and vector representations of chemical structures
Replica-exchange optimization of antibody fragments
Accelerated stochastic simulation algorithm for coupled chemical reactions with delays
Principles of rapid polymerase chain reactions: mathematical modeling and experimental verification
Detect influential points of feature rankings
Dynamic level-shifting
Synergistic suppression of cell growth: Phenmiazine derivatives targeting p53 and MDM2 unveiled through hybrid computational method
Identifying mutated driver pathways in cancer by integrating multi-omics data
A hidden Markov model with molecular mechanics energy-scoring function for transmembrane helix prediction
In silico investigation of the impact of synonymous variants in ABCB4 gene on mRNA stability/structure, splicing accuracy and codon usage: Potential contribution to PFIC3 disease
A novel survival prediction signature outperforms PAM50 and artificial intelligence-based feature-selection methods
Stable feature selection for biomarker discovery
Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery
Statistical analysis and exposure status classification of transmembrane beta barrel residues
HQRII: A fast diagonalization subroutine
NeuralCodOpt: Codon optimization for the development of DNA vaccines
A ternary complex model of Sirtuin4-NAD + -Glutamate dehydrogenase
Knowledge Transform From a Set of Cases to Production Rule Knowledgebase
In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation
Scannet - A Spectroscopic Multimethod System for Computer-assisted Structural Identification
Identification of the differences in molecular networks between idiopathic pulmonary fibrosis and lung squamous cell carcinoma using machine learning
CPI-GGS: A deep learning model for predicting compound-protein interaction based on graphs and sequences
PID: An integrative and comprehensive platform of plant intron
REFINEMENT: A search framework for the identification of interferon-responsive elements in DNA sequences - a case study with ISRE and GAS
Computerized Enumeration of Staggered Alkane Conformers
Evolutionary rate variation and RNA secondary structure prediction
Determinism and randomness in the evolution of introns and sine inserts in mouse and human mitochondrial solute carrier and cytokine receptor genes
Identification and characterization of differentially expressed genes in Type 2 Diabetes using in silico approach
Solution for underflow problem in linkage and segregation analysis
On 'Infinite Basis Set Limits' in Molecular Electronic Structure Calculations
Enhancing protein contact map prediction accuracy via ensembles of inter-residue distance predictors
PREOPT-W: A Simulation Program for Off-line Optimization of Binary Gradient Separations in HPLC-I. Fundamentals and Overview
Prediction by support vector machines and analysis by Z -score of poly-l-proline type II conformation based on local sequence
Identification of epilepsy from intracranial EEG signals by using different neural network models
An in-silico approach to find a peptidomimetic targeting extracellular domain of HER3 from a HER3 Nanobody
The Comparative Molecular Surface Analysis (COMSA): A Novel Tool for Molecular Design
Data acquisition with the IBM PC/XT/AT Family - II. An application in chromatography
Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones
13C NMR Chemical Shift Sum Prediction for Alkanes Using Neural Networks
Dihydropyrazole and dihydropyrrole structures based design of Kif15 inhibitors as novel therapeutic agents for cancer
Sequential imputation for missing values
The choice of initial vectors for the calculation of the eigenvectors of multiple eigenvalues of a symmetric tri-diagonal matrix by Wielandt's iteratio
Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations
Inhibition of TRAF6-Ubc13 interaction in NFkB inflammatory pathway by analyzing the hotspot amino acid residues and protein-protein interactions using molecular docking simulations
Magnitude-Lorentzian interpolation of discrete, absorption-mode Fourier transform spectra
'Kinfitsim' - A Software to Fit Kinetic Data to a User Selected Mechanism
Mathematics of Genome Analysis: Jerome K. Percus, Cambridge University Press, Cambridge, 2002. Paperback, ISBN 0-521-58526-0, 139Pp
Identification of DNA damage repair-related diagnostic markers for idiopathic pulmonary fibrosis via WGCNA
Structure-based virtual screening of dipeptidyl peptidase 4 inhibitors and their in vitro analysis
Free radical scavenging and COX-2 inhibition by simple colon metabolites of polyphenols: A theoretical approach
A simplified extrapolation procedure for SCF calculations
A comprehensive review and evaluation of machine learning-based approaches for identifying tumor T cell antigens
Clustering of a Molecular Dynamics Trajectory with a Hamming Distance
Transcription factors and chaperone proteins play a role in launching a faster response to heat stress and aggregation
TMBETADISC-RBF: Discrimination of beta-barrel membrane proteins using RBF networks and PSSM profiles
Role of molecular mimicry in the SARS-CoV-2-human interactome for pathogenesis of cardiovascular diseases: An update to ImitateDB
Domain boundary prediction based on profile domain linker propensity index
Sequencing and characterisation of complete mitogenome DNA for Rasbora sarawakensis (Cypriniformes: Cyprinidae: Rasbora) with phylogenetic consideration
Comparison of the Antoine equation and a 3-term Chebyshev equation for correlation of vapor pressures
Prediction of small molecule binding property of protein domains with Bayesian classifiers based on Markov chains
Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay
Theoretical Study of the Morphologically Originated Noise Associated with the Transmittance of a Precipitation System
beta-Barrel transmembrane proteins: Geometric modelling, detection of transmembrane region, and structural properties
scDGG: Dynamic gene graphs for enhancing clustering analysis of single-cell RNA sequencing data via spatiotemporal representations
Genome-wide analysis of the MADS-Box gene family in Chrysanthemum
MD Simulation of a NaCl Solution in Equimolar Methanol-water Mixture
Insights into the Functions of M-T Hook Structure in HIV Fusion Inhibitor Using Molecular Modeling
Identification and characterization of potential drug targets by subtractive genome analyses of methicillin resistant Staphylococcus aureus
A method for reduction of the storage requirement by the use of some special computer facilities; application to linear systems of algebraic equations
Building and analysis of protein-protein interactions related to diabetes mellitus using support vector machine, biomedical text mining and network analysis
BCM-DTI: A fragment-oriented method for drug-target interaction prediction using deep learning
Profiling of molecular pathways regulated by microRNA 601
Design, synthesis, in-vitro, in-silico, DFT and POM studies of a novel family of sulfonamides as potent anti-triple-negative breast cancer agents
Information Enhancement Methods for Large Scale Sequence Analysis
An Eighth Order Exponentially-fitted Method for the Numerical Integration of the Schrödinger Equation
An extended ode solver for sensitivity calculations
Conformational change due to replacement of disulfide with selenosulfide and diselenide in dipeptide vicinal cysteine loop
Enhancing gene regulatory networks inference through hub-based data integration
Least Squares Analysis - Propagation of Random Errors and Newton-Raphson Iterative Formula
Structure-based modeling of turnover of Bcl-2 family proteins bound to voltage-dependent anion channel 2 (VDAC2): Implications for the mechanisms of proapoptotic activation of Bak and Bax in vivo
A computational method for prediction of rSNPs in human genome
Computational structure analysis of biomacromolecule complexes by interface geometry
Graph Attention Network based mapping of knowledge relations between chemical spaces of Nuclear factor kappa B and Centella asiatica
Establishing a statistic model for recognition of steroid hormone response elements
A comprehensive study on topological indices and entropy measures for terbium niobate using logarithmic regression models
Variable predictive model based classification algorithm for effective separation of protein structural classes
Fast and high precision algorithms for optimization in large-scale genomic problems
Coincidence Analysis of High-resolution Molecular Spectra
Protein family classification and functional annotation
A Software for Regression Analysis of Kinetic Data
A Multidimensional Driver for Quantum Chemistry Program MOPAC
IoT based healthcare system using fractional dung beetle optimization enabled deep learning for breast cancer classification
Insights into binding molecular mechanism of hemagglutinin H3N2 of influenza virus complexed with arbidol and its derivative: A molecular dynamics simulation perspective
Meta-analysis of microarray data: The case of imatinib resistance in chronic myelogenous leukemia
Elucidation of escitalopram oxalate and related antidepressants as putative inhibitors of PTP4A3/PRL-3 protein in hepatocellular carcinoma: A multi-computational investigation
QM/MM-PB/SA scoring of the interaction strength between Akt kinase and apigenin analogues
Knowledge Discovery in an Infrared Database
Identification of novel nt-MGAM inhibitors for potential treatment of type 2 diabetes: Virtual screening, atom based 3D-QSAR model, docking analysis and ADME study
Chemometrics for Analytical Chemistry, Vol I: PC-Aided Statistical Data Analysis
A QSPR Model for the Prediction of the Gas-phase Free Energies of Activation of Rotation Around the N---C(O) Bond
Signaling pathway impact analysis by incorporating the importance and specificity of genes (SPIA-IS)
Applications of Recursive Segmentation to the Analysis of DNA Sequences
hERG-Att: Self-attention-based deep neural network for predicting hERG blockers
Analyzing electrolytic conductivity data by the Fuoss-Justice equation with a programmable calculator
Intelligent computing framework to analyze the transmission risk of COVID-19: Meyer wavelet artificial neural networks
EPSILON: A Versatile Microcomputer Program for the Spectrophotometric Data Analysis of Metal-ligand Equilibria
Multi-class tumor classification by discriminant partial least squares using microarray gene expression data and assessment of classification models
Characterization of regulatory elements in OsRGLP2 gene promoter from different rice accessions through sequencing and in silico evaluation
Further modifications to program spacefil to produce three-dimensional color molecular graphics
Microcomputer-controlled Electrochemical Universal Meter
AffinityVAE: A multi-objective model for protein-ligand affinity prediction and drug design
Identification of key genes of hesperidin in inhibition of breast cancer stem cells by functional network analysis
A Large-scale Processing of Kinetic Data Files with Derivation of the Inhibitory Constant Ki: An Application to Proline Isomerases
Transcriptomic analysis of human castration-resistant prostate cancer: Insights into novel therapeutic strategies
QM/MM analysis of effect of divalent metal ions on OPRT action
Proteome-wide analysis of protein disorder in Triticum aestivum and Hordeum vulgare
DeepOCR: A multi-species deep-learning framework for accurate identification of open chromatin regions in livestock
Computational prediction of protein ubiquitination sites mapping on Arabidopsis thaliana
TK-DDI: Accurate and efficient drug-drug interaction prediction via token encoding
MGDHGS: Gene-bridged metabolite-disease relationships prediction via GraphSAGE and self-attention mechanism
Bioinformatic analysis of molecular network of glucosinolate biosynthesis
Computational analyses of the interactome between TNF and TNFR superfamilies
Hierarchic Inertial Projection: A Fast Distance Matrix Embedding Algorithm
Use of self-avoiding paths for characterization of molecular graphs with multiple bonds
SECOA: Serial Exponential-Crayfish Optimization Algorithm with ResNet features for medical image registration
A hierarchical clustering algorithm for MIMD architecture
Design, 3D QSAR modeling and docking of TGF-β type I inhibitors to target cancer
ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks
Exploring the mechanism of action Xianlingubao Prescription in the treatment of osteoporosis by network pharmacology
In-silico investigations of selective miRNA-gene targets and their validation studies in obstructive sleep apnea (OSA) patient cohorts
Improved binary PSO for feature selection using gene expression data
Inhibition mechanism of human salivary α-amylase by lipid transfer protein from Vigna unguiculata
The assessment of histone acetylation marks in the vicinity of transcription factor binding sites in human CD4 + T cells using information theory methods
Computational Analysis of CRTh2 receptor antagonist: A Ligand-based CoMFA and CoMSIA approach
Analysis and recognition of the GAGA transcription factor binding sites in Drosophila genes
Identification of possible siRNA molecules for TDP43 mutants causing amyotrophic lateral sclerosis: In silico design and molecular dynamics study
New Insights in the Development of Numerov-type Methods with Minimal Phase-lag for the Numerical Solution of the Schrödinger Equation
Immunogenicity and structural efficacy of P41 of Plasmodium sp. as potential cross-species blood-stage malaria vaccine
Exciton states and optical properties of the CP26 photosynthetic protein
Use of the Numerov Method to Improve the Accuracy of the Spatial Discretisation in Finite-difference Electrochemical Kinetic Simulations
MSFF-MA-DDI: Multi-Source Feature Fusion with Multiple Attention blocks for predicting Drug-Drug Interaction events
Genetic Operators for a Two-dimensional Bonded Molecular Model
Efficient assembly consensus algorithms for divergent contig sets
Construction and validation of a prognostic model based on immune-metabolic-related genes in oral squamous cell carcinoma
The Gene Identification Problem: An Overview for Developers
Molecular dynamics study-based mechanism of nefiracetam-induced NMDA receptor potentiation
Computer-based data acquisition system for pulse radiolysis studies
MATEPRED-A-SVM-Based Prediction Method for Multidrug And Toxin Extrusion (MATE) Proteins
Comments on selected fundamental aspects of microarray analysis
Disruption of murine Tcte3-3 induces tissue specific apoptosis via co-expression of Anxa5 and Pebp1
Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling
Application of Reaction Path Concept in Intramolecular Proton Transfer
Mechanistic insights into mode of action of rice allene oxide synthase on hydroxyperoxides: An intermediate step in herbivory-induced jasmonate pathway
Direct integration on chemical kinetic rate equations
Neural Networks and Genome Informatics: Cathy H. Wu and Jerry W. McLarty, Elsevier Science Ltd, July 2000, ISBN: 0080428002
A user-friendly programme 'simkine' for simulation of kinetics involving complex reaction mechanisms
The Factorization of Buckminsterfullerene into Cyclocarbon Components
An algorithm for computing dimerization constants for polar molecules
Efficient lightweight CNN for automated classification of B-cell acute lymphoblastic leukemia
Fully-automated Excited State Measurements with Enhanced Dynamic Range By Interfacing a Quantel Laser YG501and an Optical Multichannel Analyzer PAR 1205B to an IBM PC/XT
Network pharmacology combined with molecular docking and experimental validation reveals the anti-pharyngitis mechanism of Humei Qingyan granule
High-order Spatial Discretisations in Electrochemical Digital Simulation. 1. Combination with the BDF Algorithm
Integrating in vitro, network pharmacology, and molecular docking approaches to uncover the antidiabetic potential of Tylophora hirsuta
In silico modelling of azole derivatives with tyrosinase inhibition ability: Application of the models for activity prediction of new compounds
An integrated model of glucose and galactose metabolism regulated by the GAL genetic switch
Discovery of potential inhibitors targeting the kinase domain of polynucleotide kinase/phosphatase (PNKP): Homology modeling, virtual screening based on multiple conformations, and molecular dynamics simulation
Side-chain dynamics analysis of KE07 series
Parameterization of Reaction Mechanisms Using Orthonormal Polynomials
UBMBPT - unrestricted Hartree - Fock Many-body Perturbation Theory Program in C
A Computational workflow for the identification of the potent inhibitor of type II secretion system traffic ATPase of Pseudomonas aeruginosa
Pharmacophore-based virtual screening for identifying β5 subunit inhibitor of 20S proteasome
Alzheimer's disease classification using hybrid loss Psi-Net segmentation and a new hybrid network model
An ensemble learning method combined with multiple feature representation strategies to predict lncRNA subcellular localizations
Mechanisms of influence of the microtubule over-stabilizing ligands on the structure and intrinsic dynamics of α, β-Tubulin
Kolmogorov-Arnold networks for predicting drug-gene associations of HDAC1 inhibitors in periodontitis
In silico analysis of nonsynonymous single nucleotide polymorphisms of the human adiponectin receptor 2 (ADIPOR2) gene
Orange Juice Classification with a Biologically Based Neural Network
Autoencoder-based drug synergy framework for malignant diseases
Gene selection of rat hepatocyte proliferation using adaptive sparse group lasso with weighted gene co-expression network analysis