yusuke1997/dblp-id-title huggingface dataset:
Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
Theoretical aspects of 13 C metabolic flux analysis with sole quantification of carbon dioxide labeling
Inflammation inhibitory activity of green tea, soybean, and guava extracts during Sars-Cov-2 infection through TNF protein in cytokine storm
New insights on gene regulation in archaea
Guest Editorial for the 14th Asia Pacific Bioinformatics Conference (APBC2016)
Efficient Computation of the Matrix Exponential Using Padé Approximation
Plant microRNA detection using the circular code information
Comparative mitochondrial genomics analysis of selected species of Schizothoracinae sub family to explore the differences at mitochondrial DNA level
Ant colony optimization with an automatic adjustment mechanism for detecting epistatic interactions
Analysis of the NCI-60 dataset for cancer-related microRNA and mRNA using expression profiles
A ligand-based comparative molecular field analysis (CoMFA) and homology model based molecular docking studies on 3′, 4′-dihydroxyflavones as rat 5-lipoxygenase inhibitors: Design of new inhibitors
In-vitro evaluation and in-silico studies applied on newly synthesized amide derivatives of N -phthaloylglycine as Butyrylcholinesterase (BChE) inhibitors
Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)- 2-naphthol (H 2 AZD)
Construction and analysis of a diabetic nephropathy related protein-protein interaction network reveals nine critical and functionally associated genes
A transcriptomic analysis of the interplay of ferroptosis and immune filtration in endometriosis and identification of novel therapeutic targets
A common sequence-associated physicochemical feature for proteins of beta-trefoil family
Game: Genetic Algorithm for Minimization of Energy, an Interactive Program for Three-dimensional Intermolecular Interactions
A Numerical Modelling of Voltammetric Reduction of Substituted Iodobenzenes Reaction Series. a Relationship Between Reductions in the Consecutive-mode Multistep System and a Multicomponent System. Determination of the Potential Variation of the Elementary Charge Transfer Coefficient
Ewald's method for calculating lattice sums in ionic crystals
Computer simulation of the dynamics of chemical processes
Improving the prediction of chemotherapeutic sensitivity of tumors in breast cancer via optimizing the selection of candidate genes
Deep protein representations enable recombinant protein expression prediction
In silico prediction of human genes as potential targets for rice miRNAs
The in silico identification of small molecules for protein-protein interaction inhibition in AKAP-Lbc-RhoA signaling complex
Typesetting Structural Formulae with the Text Formatter TeX/LaTeX
A nucleotide composition constraint of genome sequences
Multi-group cancer outlier differential gene expression detection
Analysis of correlation structures in the Synechocystis PCC6803 genome
Computation of Kinetic Constants for Large Range Internal Motions in Molecules
Warning to the users of the "GEOMO" program system
Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface
Molecular Structures of Dinitroanilines and Trinitroanilines
Blast cell segmentation and leukemia classification using hybrid Deep Kronecker WideResNet using blood smear images
An algorithm for the estimation of anharmonicity from a Morse potential
Deciphering potential inhibitors targeting THI4 of Fusarium solani sp . to combat fungal keratitis: An integrative computational approach
Targeting cyclin-dependent kinase 2 CDK2: Insights from molecular docking and dynamics simulation - A systematic computational approach to discover novel cancer therapeutics
Computational techniques for the study of reaction processes : An overview
Trichomonas vaginalis acid sphingomyelinases' theoretical structural analysis shows substrate binding diversity related to protein flexibility and mobility
Sequence Complexity for Biological Sequence Analysis
Communication between the active site and the allosteric site in class A beta-lactamases
Robust data imputation
Gene expression patterns combined with bioinformatics analysis identify genes associated with cholangiocarcinoma
Computational Tools for the Electron Localization Function Topological Analysis
4mC-CGRU: Identification of N4-Methylcytosine (4mC) sites using convolution gated recurrent unit in Rosaceae genome
Prediction of viral families and hosts of single-stranded RNA viruses based on K-Mer coding from phylogenetic gene sequences
Integration of core hopping, quantum-mechanics, molecular mechanics coupled binding-energy estimations and dynamic simulations for fragment-based novel therapeutic scaffolds against Helicobacter pylori strains
Investigation of mesenchymal stem cell secretome on breast cancer gene expression: A bioinformatic approach to identify differentially expressed genes, functional networks, and potential therapeutic targets
DNA methylation-regulated microRNA pathways in ovarian serous cystadenocarcinoma: A meta-analysis
PreSSAPro: A software for the prediction of secondary structure by amino acid properties
Synthesis, biological evaluation and in silico studies of 2-aminoquinolines and 1-aminoisoquinolines as antimicrobial agents
Mutational landscapes and functional insights in oral cancer and diabetes: A comparative perspective
N-glycosylation of High Mobility Group Box 1 protein (HMGB1) modulates the interaction with glycyrrhizin: A molecular modeling study
Experimental and theoretical spectroscopic studies in relation to molecular structure investigation of para chloro, para fluoro and para nitro maleanilinic acids
Modified Free-Wilson Method for the Analysis of Biological Activity Data
Mammalian maltase-glucoamylase and sucrase-isomaltase inhibitory effects of Artocarpus heterophyllus: An in vitro and in silico approach
In-silico screening of small molecule inhibitors against Lactate Dehydrogenase (LDH) of Cryptosporidium parvum
Evaluation of Model Discrimination, Parameter Estimation and Goodness of Fit in Nonlinear Regression Problems By Test Statistics Distributions
Least Squares Estimation of Parameters in Implicit Models
A more accurate relationship between 'effective number of codons' and GC3s under assumptions of no selection
Internal sort modules based on two-way merge algorithms
Screening and computational characterization of novel antimicrobial cathelicidins from amphibian transcriptomic data
X-ray Crystallographic Computer System DS*SYSTEM2for Some Organic Compounds
Computational based functional analysis of Bacillus phytases
Genome-wide identification of galactinol synthase (GolS) genes in Solanum lycopersicum and Brachypodium distachyon
Integrated data driven analysis identifies potential candidate genes associated with PCOS
A degree-distribution based hierarchical agglomerative clustering algorithm for protein complexes identification
Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective
Binding energies of tyrosine kinase inhibitors: Error assessment of computational methods for imatinib and nilotinib binding
A technique for generating initial main-chain atom positions in protein crystallography, using a restrained least squares refinement program
The immune microenvironment related biomarker CCL18 for patients with gout by comprehensive analysis
Systematic analysis of an amidase domain CHAP in 12 Staphylococcus aureus genomes and 44 staphylococcal phage genomes
A comprehensive in Silico analysis of the functional and structural impact of single nucleotide polymorphisms (SNPs) in the human IL-33 gene
Stability of the Backward Differentiation Formula (FIRM) Applied to Electrochemical Digital Simulation
Potential Function Based Neural Networks and Its Application to the Classification of Complex Chemical Patterns
Identification of functional divergence sites in dopamine receptors of vertebrates
Optimizing therapeutic targets for breast cancer using boolean network models
Crosstalk events in the estrogen signaling pathway may affect tamoxifen efficacy in breast cancer molecular subtypes
Scale-free networks versus evolutionary drift
Invited general interest paper : Power and propulsion in space
Computational and experimental investigation of Kaempferol and Quercetin as potential inhibitors of MMP1 in oral cancer
Apache Spark based kernelized fuzzy clustering framework for single nucleotide polymorphism sequence analysis
Stochastic method to control Mycobacterium tuberculosis epidemic
Electron Density Modeling of Large Systems Using the Transferable Atom Equivalent Method
Predicting O -glycosylation sites in mammalian proteins by using SVMs
Computational phytochemical screening for Parkinson's disease therapeutics: c-Abl and beyond
In silico analysis of proteins and microRNAs related to human African trypanosomiasis in tsetse fly
Bacterial protein structures reveal phylum dependent divergence
An Algorithm for multispecies diffusion fluxes
Catalytic activity in vitro of the human protein kinase ASK1 mutants: Experimental and molecular simulation study
Generating SNP barcode to evaluate SNP-SNP interaction of disease by particle swarm optimization
Computational analysis of 3′UTR region of CASP3 with respect to miRSNPs and SNPs in targetting miRNAs
Hit identification against peptidyl-prolyl isomerase of Theileria annulata by combined virtual high-throughput screening and molecular dynamics simulation approach
Core and peripheral connectivity based cluster analysis over PPI network
Tyrosinase inhibition by a rare neolignan: Inhibition kinetics and mechanistic insights through in vitro and in silico studies
Depth-cueing on monochrome raster scan terminals for small molecule modeling
Structure-based virtual screening of natural products as potential stearoyl-coenzyme a desaturase 1 (SCD1) inhibitors
Diffusion and Kinetics of Reaction Over Bidispersive Reforming Catalyst
Intelligent consensus-based QSAR modeling and virtual screening of dual inhibitors of 5HT1A/5HT7 serotonin receptors
Microbiome-transcriptome-histology triad enhances survival risk stratification in multiple cancers
Recent Developments in Numerical Methods and Software for ODEs/DAEs/PDEs
Tracing the molecular evolution of Foxp2 proteins in vertebrates from fish to tetrapods: Insights into poly-Q tract variation, structural changes, and interaction networks
Exploring fingerprints for antidiabetic therapeutics related to peroxisome proliferator-activated receptor gamma (PPARγ) modulators: A chemometric modeling approach
Automated annotation of microbial proteomes in SWISS-PROT
Prediction of protein modification sites of gamma-carboxylation using position specific scoring matrices based evolutionary information
Virtual screening of p53 mutants reveals Y220S as an additional rescue drug target for PhiKan083 with higher binding characteristics
An example of the utility of linear programming a8 a numerical technique
Protein function prediction using neighbor relativity in protein-protein interaction network
Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches
Landscapes: Complex Optimization Problems and Biopolymer Structures
Morpholine-modified thiosemicarbazones and thiazolidin-4-ones against Alzheimer's key enzymes: From synthesis to inhibition
Post-translational Modification of Proteins: Complexities of Analysis of Structure and Function
Progressive filter network: a general classification algorithm
CSSP2: An improved method for predicting contact-dependent secondary structure propensity
Graph Theory and Topology in Chemistry: A collection of papers presented at an international conference held at the University of Georgia, Athens, U.S.A., 16-20 March 1987 (Studies in Physical and Theoretical Chemistry, 51), Elsevier, Amsterdam, Edited by R. B. King and D. H. Rouvry, 1987. ISBN 0-444-42882-8, 576 + xvii pages
A World-wide Web Service for Calculating Approximate Amber C-C and C-N Bond Stretching and Torsional Parameters
Application of computer algebra-techniques to metabolic control analysis
A simple, performant diode array spectrophotometer
Insilico study of anti-carcinogenic lysyl oxidase-like 2 inhibitors
Gene expression patterns combined with network analysis identify hub genes associated with bladder cancer
Computer Package for Microscopic Spin Hamiltonian Analysis of the 3d4and 3d5(spin S = 2) Ions at Orthorhombic and Tetragonal Symmetry Sites
MuSE: A deep learning model based on multi-feature fusion for super-enhancer prediction
Cavities create a potential back door in epoxide hydrolase Rv1938 from Mycobacterium tuberculosis - A molecular dynamics simulation study
Multiple straight-line least-squares analysis with uncertainties in all variables
Multiple Sequence Alignment based on deep Q network with negative feedback policy
Robust estimation of parameters: A simple modification to all non-linear fitting algorithms to convert from minimizing the sum of squares of deviations to minimizing the sum of the absolute deviations
A computational model for predicting fusion peptide of retroviruses
Interactive graphics for structural chemistry
On interaction of arginine, cysteine and guanine with a nano-TiO 2 cluster
Reconstruction of the binding pathway of an anti-HIV drug, Indinavir, in complex with the HTLV-1 protease using unaggregated unbiased molecular dynamics simulation
Conformational energy calculation on a microcomputer
ActTRANS: Functional classification in active transport proteins based on transfer learning and contextual representations
A multi-source similarity fusion method based on hypergraph convolutional networks and graph transformers for predicting miRNA-disease associations
A general method for the determination of the stoichiometry of unknown species in multicomponent systems from physicochemical measurements
Predictive modeling of antibacterial activity of ionic liquids by machine learning methods
Origin of Life on Earth and Shannon's Theory of Communication
The point mutation of the cholesterol trafficking membrane protein NPC1 may affect its proper function in more than a single step: Molecular dynamics simulation study
Individually Selecting Multi-reference CI and Its Application to Biradicalic Cyclizations
Calculator program A calculator program for computing the equivalent isotropic thermal parameter and E.S.D
Prognosis models for nasopharyngeal carcinoma recurrences by using tabu search algorithm
Prediction of Alzheimer's diagnosis using semi-supervised distance metric learning with label propagation
Circular code motifs in the ribosome decoding center
The binding mode of picrotoxinin in GABA A-ρ receptors: Insight into the subunit's selectivity in the transmembrane domain
Modelling the role of dual specificity phosphatases in herceptin resistant breast cancer cell lines
scUCAF: An uncertainty-aware cross-omics alignment and fusion network for single-cell multi-omics data clustering
Integrative review of intelligent nuchal translucency for genetic disorder
On Extensions of Approaches for Heat Recovery Calculations in Integrated Chemical Process Systems
Do Toxoplasma gondii apicoplast proteins have antigenic potential? An in silico study
The Chimeric Mapping Problem: Algorithmic Strategies and Performance Evaluation on Synthetic Genomic Data
Exploring potential therapeutic targets for myopia: Causal analysis and biological annotation with gut microbiota
Insight into the structures of Interleukin-18 systems
PathwayMind: An innovative tool and database for pathway perturbation analysis, uncovering critical pathways for drugs and target protein sets
Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation
Protein-protein interface prediction based on hexagon structure similarity
Design, synthesis, In-vitro, In-silico and DFT studies of novel functionalized isoxazoles as antibacterial and antioxidant agents
Computer Experiments on Xenon-containing Molecules
CICADA (UCX): A novel approach for automated breast cancer classification through aggressiveness delineation
Theoretical analysis of bacterial efflux pumps inhibitors: Strategies in-search of competent molecules and develop next
Sequence-based analysis and prediction of lantibiotics: A machine learning approach
QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES
The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines
Detecting adaptive evolution and functional divergence in aminocyclopropane-1-carboxylate synthase (ACS) gene family
Automated Impedance Measurements in Electrochemical Cells
Identification of novel vaccine candidates against carbapenem resistant Klebsiella pneumoniae: A systematic reverse proteomic approach
Mitochondrial SNPs associated with Japanese centenarians, Alzheimer's patients, and Parkinson's patients
Feature engineered embeddings for classification of molecular data
Global and local genomic features together modulate the spontaneous single nucleotide mutation rate
High-speed Manipulation of Information Representations. II. Markush (fragment) Searches
Automatic Learning of Chemical Concepts: Research Octane Number and Molecular Substructures
Integrative bioinformatic discovery and in vivo validation of immune-related hub genes in renal interstitial fibrosis
Pyracylene Rearrangement Classes of Fullerene Isomers
Hybrid similarity based feature selection and cascade deep maxout fuzzy network for Autism Spectrum Disorder detection using EEG signal
An algorithm for estimating heats of reaction
Folding degrees of azurins and pseudoazurins: Implications for structure and function
Pharmacophore-guided in-silico discovery of SIRT1 inhibitors for targeted cancer therapy
An Algorithm for the Matrix Representation of ESR Hamiltonians
Computational identification of circular RNAs based on conformational and thermodynamic properties in the flanking introns
Regularities in Mutational Variability in Selected Protein Families and the Markovian Model of Amino Acid Replacement
An efficient Burrows-Wheeler transform-based aligner for short read mapping
In vitro cytotoxicity assessment based on KC 50 with real-time cell analyzer (RTCA) assay
Key genes and pathways in the molecular landscape of pancreatic ductal adenocarcinoma: A bioinformatics and machine learning study
Lamé's functions and ellipsoidal harmonics for use in chemical physics
Machine learning approaches to predict drug resistance in tuberculosis
Conformational energy analysis of peptides using microcomputers: Description of PepCAD and analysis of N-formyl-N'-methylalanineamide
Computational method for inferring objective function of glycerol metabolism in Klebsiella pneumoniae
EBOLApred: A machine learning-based web application for predicting cell entry inhibitors of the Ebola virus
Alignment-independent 3D-QSAR and molecular docking studies of tacrine-4-oxo-4H-Chromene hybrids as anti-Alzheimer's agents
A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in component-based Chinese medicine
Integrated transcriptomics and miRNA-mRNA network analysis reveals Kisspeptin-10 mediated regulation of EMT and apoptosis in glioblastoma
Algorithms for Chemists : By J. Zupan, Wiley, New York, 1989. ISBN 0-471-92173-4, 290 pp. + contents
Polarizable water models: Vectorization of energy calculations on the CYBER 205
Normal Coordinate Calculations on a Microcomputer ag
Identification of key classification features of early cervical squamous cell carcinoma
Codon phylogenetic distance
Numerical Operations on Oscillatory Functions
6-O-acetyldaidzen and frangulin B from Halodule uninervis as novel α-amylase inhibitors: A molecular dynamics perspective
Reporting a Transcript from Iranian Viola Tricolor , Which May Encode a Novel Cyclotide-Like Precursor: Molecular and in silico Studies
Design of BBB permeable BACE-1 inhibitor as potential drug candidate for Alzheimer disease: 2D-QSAR, molecular docking, ADMET, molecular dynamics, MMGBSA
Chaotic Interactions of Self-replicating RNA
A Protein Structure Comparison Methodology
Kernel-based data fusion improves the drug-protein interaction prediction
A microcomputer program for second-order simulation of EPR spectra
Practical Computer Vision in C
Analysis of image-based phenotypic parameters for high throughput gene perturbation assays
Solvent effect on hydrogen bonded Tyr⋯Asp⋯Arg triads: Enzymatic catalyzed model system
In-silico discovery of efficient second-generation drug derivatives with enhanced antihistamine potency and selectivity
Hidden heterogeneity of transcription factor binding sites: A case study of SF-1
Versatile techniques for semigmpirlcal SCF-LCAO calculations including minimization of energy
Genome-wide identification of antioxidant component biosynthetic enzymes: Comprehensive analysis of ascorbic acid and tocochromanols biosynthetic genes in rice
HQRII1: An accurate, portable and fast diagonalization routine
An approach for N-linked glycan identification from MS/MS spectra by target-decoy strategy
Cytochrome P450 2C9 polymorphism: Effect of amino acid substitutions on protein flexibility in the presence of tamoxifen
Synthesis, biological evaluation and molecular docking studies of novel benzimidazole derivatives
Intramolecular energies of the cytotoxic protein CagA of Helicobacter pylori as a possible descriptor of strains' pathogenicity level
A microcomputer based system for the collection and processing of multidimensional fluorescence data
Metabolic network motifs can provide novel insights into evolution: The evolutionary origin of Eukaryotic organelles as a case study
Exploring spirocyclic isoquinoline-piperidine compounds in tuberculosis therapy: ADMET profiling, docking, DFT, MD simulations, and MMGBSA analysis
Pharmacoepidemiological characterization of drug-induced adverse reaction clusters towards understanding of their mechanisms
Computer modeling of binding of diverse weak toxins to nicotinic acetylcholine receptors
Role of computational efficiency indices and pose clustering in effective decision making: An example of annulated furanones in Pf-DHFR space
Data acquisition with the IBM PC/XT/AT family - I. A medium speed system for the XT or AT
Comparative genomics and function analysis on BI1 family
Computational simulation and experimental study on the mechanism of yishen gushu formula in treating osteoporosis
Etudes cinétiques, par analyse microcalorimétrique différentielle, de décompositions complexes d'amorceurs radicalaires: Calcul des parametres
Molecular cloning, computational analysis and expression pattern of forkhead box l2 (Foxl2) gene in catfish
Application of the Fast Fourier Transform Method for Compression of Spectral Data Obtained From a Photodiode Array Spectrophotometer
Mutation-based Binary Aquila optimizer for gene selection in cancer classification
A novel multilevel iterative training strategy for the ResNet50 based mitotic cell classifier
Microcomputer controlled titration calorimeter
FU drug delivery enhancement by Ti or C vacancy defects of Ti3C2 MXene nanosheets carriers
Identification of calcineurin as a predictor of oocyte quality and fertilization competence based on microarray data
Complex phylogenetic profiling reveals fundamental genotype-phenotype associations
Analysis of compensatory substitution and gene evolution on the MAGEA/CSAG-palindrome of the primate X chromosomes
A modular package for efficient I/O operations
Structure-based virtual screening for potent inhibitors of GH-20 β -N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations
The Research Computer Method of the Multiplicity of Steady States of Catalytic Reactions
Fast embedding methods for clustering tens of thousands of sequences