yusuke1997/dblp-id-title huggingface dataset:
Spectral Analysis of Quadrupolar NMR Signals by the Padé-Laplace Method
In silico study of cancer stage-specific DNA methylation pattern in White breast cancer patients based on TCGA dataset
A Comparison of Autotasking and Macrotasking in a Quantum Chemical Application Program on a Cray Y-MP Computer
Repetitive DNA Sequences: Some Considerations for Simple Sequence Repeats
AI-driven diagnosis of Lassa fever: Evidence from Nigerian clinical records
Development of a centrosome amplification-associated signature in kidney renal clear cell carcinoma based on multiple machine learning models
Program for generating directed hybrid atomic orbitals to facilitate fock matrix transference in samo-type procedures
Antagonist binding in the rat muscarinic receptor: A study by docking and X-ray crystallography
Microcomputer manipulation and graphic display of molecular structures-ill. Display
Structural simulation and selective inhibitor discovery study for histone demethylases KDM4E/6B from a computational perspective
Probabilistic model based error correction in a set of various mutant sequences analyzed by next-generation sequencing
Toward the fast blind docking of a peptide to a target protein by using a four-body statistical pseudo-potential
Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors
Gene Splicing: Spatial Separation of Overlapping Messages
A new heuristic method for approximating the number of local minima in partial RNA energy landscapes
Tabu search algorithm for DNA sequencing by hybridization with isothermic libraries
Entropy and long-range correlations in DNA sequences
Revealing weak differential gene expressions and their reproducible functions associated with breast cancer metastasis
Using glucocorticoid receptor-related genes to create and validate a survival model predicting gastric cancer
Improved neural networks based on genetic algorithm for pulse recognition
High-throughput virtual screening and microsecond MD simulations to identify potential sugar mimic of the solute-binding protein BlAXBP of the ABC transporter from Bifidobacterium animalis subsp. Lactis
Design and synthesis of tunable schiff base complexes from bis-(2-oxoindolin-3-ylidene)anthracene-9,10-dione: Integrated structural, biological, and molecular modeling insights
An Algorithm to generate the compact name of benzenoid hydrocarbons
Theoretical design of metal-porphin systems for selective interaction with trace geosmin
Chemical formulae for computer input and output
Robust solution of proper, matched sigma-pi multinomial equation systems
Calculator programs for predicting pr and qq branch separations of linear, spherical, symmetric and asymmetric top molecules
Identification of putative drug targets and annotation of unknown proteins in Tropheryma whipplei
New theorem for the wiener molecular branching index of trees with perfect matchings
Discovery of novel drug candidates for inhibition of soluble epoxide hydrolase of arachidonic acid cascade pathway implicated in atherosclerosis
Evolving kinetics of gene expression in stochastic environments
Attractors of hypertrophic cardiomyopathy using maximal cliques and attract methods
Detecting conserved secondary structures in RNA molecules using constrained structural alignment
Direct computation of the dyadic autocorrelation function
Harnessing transcriptome data of Viola inconspicua for discovery of novel cyclotides and AEP ligases
Designing an efficient multi-epitope peptide vaccine against Vibrio cholerae via combined immunoinformatics and protein interaction based approaches
Applications of constraints to general nonlinear squares calculations second order reversible secutive reactions
Automation of a Procedure to Find the Polynomial Which Best Fits (k, c 1 , c 2 , T) Data of Electrolyte Solutions by Non-linear Regression Analysis using Mathematica ® Software
Identification, synthesis and evaluation of CSF1R inhibitors using fragment based drug design
Transboundary Pathogenic microRNA Analysis Framework for Crop Fungi Driven by Biological Big Data and Artificial Intelligence Model
Calculation of the crystal structures of hydrocarbons by molecular packing analysis
The Conformational Characteristics of Congo Red, Evans Blue and Trypan Blue
Tensor improve equivariant graph neural network for molecular dynamics prediction
NGS-based likelihood ratio for identifying contributors in two- and three-person DNA mixtures
Enzyme function is regulated by its localization
Calculation of Coordinates From Molecular Geometric Parameters and the Concept of a Geometric Calculator
A DFT study on the complex formation between desferrithiocin and metal ions (Mg 2+ , Al 3+ , Ca 2+ , Mn 2+ , Fe 3+ , Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ )
Isotope Pattern Simulation in the Mass Spectrum of Multinuclear Organometallic Clusters
An efficient similarity search based on indexing in large DNA databases
Menzerath-Altmann law in mammalian exons reflects the dynamics of gene structure evolution
A Comparison of the Multistep Consecutive Reduction Mode with the Multicomponent System Reduction Mode in Cyclic Voltammetry
Assembly of ligands interaction models for glutathione-S-transferases from Plasmodium falciparum, human and mouse using enzyme kinetics and molecular docking
An Improved Molecular Orbital Localization Scheme
A note on clustering the functionally-related paralogues and orthologues of proteins: a case of the FK506-binding proteins (FKBPs)
Haloethanes, Geometric Volume and Atomic Contribution Method
MASIC: A software program for fast quantitation and flexible visualization of chromatographic profiles from detected LC-MS(/MS) features
Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation
An Object-oriented Data Handling System for Spectral or Chromatographic Data Acquisition and Analysis
Efficient evaluation of molecular integrals over s, p, d, f Gaussian basis sets
Identification of potential drug targets by subtractive genome analysis of Bacillus anthracis A0248: An in silico approach
Omics-driven insights and microarray applications in drug discovery and development
Designing of precise vaccine construct against visceral leishmaniasis through predicted epitope ensemble: A contemporary approach
Simulation of the Underground Migration of Nuclides From Radioactive Wastes
Integrative bioinformatics analysis the clinical value of KMT5A in different subtypes of lung cancer
Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
Mathematical Analysis of the Depolymerization of Asphaltenes From Coal Extract
MJnet: A lightweight RNN-based model for microRNA target site prediction
Data processing in chemistry: Edited by Z. Hippe. Elsevier, Amsterdam (1981), X + 288 pp
Dynamics of the human gut phageome during antibiotic treatment
Circular code motifs near the ribosome decoding center
Exploring the value of pleural fluid biomarkers for complementary pleural effusion disease examination
Efficiency analysis of KNN and minimum distance-based classifiers in enzyme family prediction
Stochastic protein folding simulation in the three-dimensional HP-model
In silico exploration of bioactive compounds targeting the CrtM to impede Staphylococcus aureus drug resistance: Pigment inhibitors
Application of sequential factorial design and orthogonal array composite design (OACD) to study combination of 5 prostate cancer drugs
Interplay of substrate polymorphism and conformational plasticity of Plasmodium tyrosyl-tRNA synthetase
Inter-processor communications software for a hierarchical system of intelligent laboratory instrumentation
In silico exploration of CB2 receptor agonist in the management of neuroinflammatory conditions by pharmacophore modeling
Definition, Mathematical Examples and Quantum Chemical Applications of Nested Summation Symbols and Logical Kronecker Deltas
Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods
Computation of Low-frequency Normal Modes in Macromolecules: Improvements to the Method of Diagonalization in a Mixed Basis and Application to Hemoglobin
Label-free optical biosensor for target detection based on simulation-assisted catalyzed hairpin assembly
Optimization of Spectral Band Envelopes with the Use of Variable Metric Methods
QSAR, docking studies of 1, 3-thiazinan-3-yl isonicotinamide derivatives for antitubercular activity
Applications procedures : A microcomputer based UCSD Pascal/Z80 graphics system
Effects of DNA secondary structure on oligonucleotide probe binding efficiency
Programmable microcomputer-controlled ramp generator for use in electrochemical experiments
Science Is in the Eye of the Beholder
DFT-based QSAR modelling of selectivity and inhibitory activity of coumarins and sulfocoumarins against tumor-associated carbonic anhydrase isoform IX
Integrated analysis of the miRNA-mRNA next-generation sequencing data for finding their associations in different cancer types
In silico study of salicylic acid derivatives as inhibitors of Ebola proteins through molecular docking
Computational insights into potential marine natural products as selective inhibitors of Mycobacterium tuberculosis InhA: A structure-based virtual screening study
"PROJ": A program for calculating the electron projection function
LCAO---SCF-calculations of the cluster (Nb 6 Br 12 )Cl 6 2 - and (Nb 6 Br 6 Cl 6 )Br 6 2
The Performance of the Density Functional Theory on Reaction Pathways Requiring the Multideterminantal Description
Dynamical effects of transcriptional pause-prone sites
Polymer dynamics movies generated by program spacefil
Software cursor algorithm for interactive graphics
Evaluation of drug candidature: In silico ADMET, binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines
Application of Biorthogonal Wavelet Transform to the Compression of Ultraviolet-visible Spectra
Minimal spanning tree clustering of gas chromatographic liquid phases
A nonlinear curve fitting program for functions with separable parameters
A Multiple Environmental Parameters and Molecular Fingerprints Contribution model for prediction of Gibbs free energy
Absolute and Relative Energies From Polarized Atomic Orbital Self-consistent Field Calculations and a Second Order Correction.: Convergence with Size and Composition of the Secondary Basis
Derivation of a quotient group in symmetry operations
The pathogenicity classification of PAH gene variants in the Iranian population
Plasticity of transcriptional machinery in bacteria is increased by the repertoire of regulatory families
A stochastic evolution model for residue Insertion-Deletion Independent from Substitution
Clumped-MCEM: Inference for multistep transcriptional processes
The initial stage of structural transformation of Aβ 42 peptides from the human and mole rat in the presence of Fe 2+ and Fe 3+ : Related to Alzheimer's disease
Synthesis, X-ray diffraction, and computational studies of acyclovir and HBG analogs derived from Triazolyl-1,4-benzothiazine and their oxidized forms for breast cancer and SARS-CoV-2
Aspects of FT-ICR software - III : Chirp Excitation
Lightweight self-attention and deep gated neural network (LSA-DGNet) for multiple neurological disease detection
Meta-analysis of gene expression for development and validation of a diagnostic biomarker panel for Oral Squamous Cell Carcinoma
Computational insights into the inhibition of cell division in Staphylococcus aureus: Towards novel therapeutics
A L1-regularized feature selection method for local dimension reduction on microarray data
A new protocol of analyzing isotope-coded affinity tag data from high-resolution LC-MS spectrometry
Programme de simulation de spectres RMN 29Si Obtenus par inversion selective de population
Computer Based Generation of Reaction Mechanisms for Gas-phase Oxidation
Significance of Z-value Statistics of Smith-Waterman Scores for Protein Alignments
Bin sort module to order large lists of small items: A module for scientifically oriented applications
The molecular selectivity of UNC3866 inhibitor for Polycomb CBX7 protein from molecular dynamics simulation
TAM: A Program for the Calculation of Topological Indices in QSPR and QSAR Studies
Test of Simonds' method in factor analysis by digital simulation models
Computational study of FaEXPA1, a strawberry alpha expansin protein, through molecular modeling and molecular dynamics simulation studies
Nonlinear Regression in Parameter Estimation From Polarographic Signals
Multi-objective consensus optimization for gene regulatory networks inference: A preference-based approach
Modelling of calcium dynamics in brain energy metabolism and Alzheimer's disease
GPCR-drug interactions prediction using random forest with drug-association-matrix-based post-processing procedure
Ribosome Builder: A software project to simulate the ribosome
Integrative metabolomic and transcriptomic profiling reveals distinct metabolic signatures of hepatocellular carcinoma arising from cirrhosis
Numerical Minimization Procedures in Molecular Mechanics: Structural Modelling of the Solvation of -Cyclodextrin
A computational model for enhancing recombinant Penicillin G Acylase production from Escherichia coli DH5α
A computational study of structural analysis of Class I human glucose-6-phosphate dehydrogenase (G6PD) variants: Elaborating the correlation to chronic non-spherocytic hemolytic anemia (CNSHA)
Quantitative analysis of the bioenergetics of Mycobacterium tuberculosis along with Glyoxylate cycle as a drug target under inhibition of enzymes using Petri net
A digital simulation of phase sensitive detection
MOLFIT: A Computer Program for Molecular Superposition
Docking and QSAR analysis of tetracyclic oxindole derivatives as α-glucosidase inhibitors
Non-kin selection enhances complexity in cooperation: A unified quantitative law
Design, synthesis, antimicrobial activity and computational studies of novel azo linked substituted benzimidazole, benzoxazole and benzothiazole derivatives
Experimental and theoretical studies of Palladium-hydrazide complexes' interaction with DNA and BSA, in vitro cytotoxicity activity and plasmid cleavage ability
Exploration of cell cycle regulation and modulation of the DNA methylation mechanism of pelargonidin: Insights from the molecular modeling approach
Spin eigenfunctions for many-electron calculations
LFP: A PC-program for Ligand-field Analysis of 3dn Ions in Oh and Lower Symmetries
EnsembleRegNet: Interpretable deep learning for transcriptional network inference from single-cell RNA-seq
Screening disrupted molecular functions and pathways associated with clear cell renal cell carcinoma using Gibbs sampling
Constrained variation of molecular geometry using FORMAC
Discovery of small-molecule PD-1/PD-L1 antagonists through combined virtual screening and experimental validation
A comparative study on some methods for computing equilibrium concentrations
Classification of the systems of ordinary differential equations and practical aspects in the numerical integration of large systems
QSAR-based virtual screening of traditional Chinese medicine for the identification of mitotic kinesin Eg5 inhibitors
Identifying promoter and enhancer sequences by graph convolutional networks
The PRALINE online server: optimising progressive multiple alignment on the web
The principles and practice of molecular mechanics calculations
Molecular docking and 4D-QSAR studies of metastatic cancer inhibitor thiazoles
Density matrix calculations using formal language. I: Simulation of NMR pulse sequences
Spectroscopic, quantum computational and molecular docking studies on 1-phenylcyclopentane carboxylic acid
The non-equivalence of Padé-Laplace and non-linear least squares data fitting: A Padé-Laplace bias towards slower processes
Homology modeling of membrane proteins: A critical assessment
A novel network for resolving subjective masking differences and accurate thyroid nodule diagnosis
Structural protein fold recognition based on secondary structure and evolutionary information using machine learning algorithms
Quantitative Perturbational Molecular Orbital Analysis of the Conformational Preference of the Aniline Molecule and Its Intramolecular Force (II)
Unraveling the biological functions of UCEC: Insights from a prognostic signature model
Bidirectional Mendelian randomization and colocalization analysis of gut microbiota on lipid profile
Artificial neural network-driven modeling of Ebola transmission dynamics with delays and disability outcomes
An FFT algorithm for virtually stored data
In-silico therapeutic investigations of arjunic acid and arjungenin as an FXR agonist and validation in 3T3-L1 adipocytes
Computational algorithmic and molecular dynamics study of functional and structural impacts of non-synonymous single nucleotide polymorphisms in human DHFR gene
GPACK-I - an application software for drawing calibration curves
Thiazole inhibitors of α-glucosidase: Positional isomerism modulates selectivity, enzyme binding and potency of inhibition
Optimization of NMR data processing with coarse-grain parallel computers
Ion Channels - analysis and Simulation Embedded in a Flexible Environment
Solving a Singular DAE Model of Unconfined Detonation
Identification and expression analysis of StGRAS gene family in potato ( Solanum tuberosum L.)
Testing homology with Contact Accepted mutatiOn (CAO): a contact-based Markov model of protein evolution
Parameter estimation in modulated, unbranched reaction chains within biochemical systems
A Convenient Spreadsheet Approach to the Calculation of Stability Constants and the Simulation of Kinetics
TMODINET: A trustworthy multi-omics dynamic learning integration network for cancer diagnostic
Characteristics of the Ligand-binding Site Interaction for a Series of Arecoline-derived Muscarinic Agonists: A Quantum Chemical Study
In-silico screening and identification of glycomimetic as potential human sodium-glucose co-transporter 2 inhibitor
Involvement of some large immunophilins and their ligands in the protection and regeneration of neurons: A hypothetical mode of action
OriC-ENS: A sequence-based ensemble classifier for predicting origin of replication in S. cerevisiae
The architecture of the GhD7 promoter reveals the roles of GhD7 in growth, development and the abiotic stress response in rice
Reconstruction and crosstalk of protein-protein interaction networks of Wnt and Hedgehog signaling in Drosophila melanogaster
Study on the relationship between intake of trace elements and breast cancer mortality with chemometric methods
Single crystal XRD, DFT investigations and molecular docking study of 2- ((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl)amino)naphthalene-1, 4-dione as a potential anti- cancer lead molecule
Novel 2, 4-disubstituted quinazolines as cytotoxic agents and JAK2 inhibitors: Synthesis, in vitro evaluation and molecular dynamics studies
NABP-LSTM-Att: Nanobody-Antigen binding prediction using bidirectional LSTM and soft attention mechanism
Assessment of the hypoglycemic and anti-hemostasis effects of Paederia foetida (L.) in controlling diabetes and thrombophilia combining in vivo and computational analysis
Deep_CNN_LSTM_GO: Protein function prediction from amino-acid sequences
Response to "Comments on the paper 'Flexibility of enzymatic transitions as a hallmark of optimized enzyme steady-state kinetics and thermodynamics'"
Machine learning and explainable artificial intelligence reveals the MicroRNAs associated with survival of head and neck squamous cell carcinoma patients
An Algorithm for the Numerical Evaluation of the Randles-Sevcik Function
In silico identification of a prognostic gene signature and virtual screening for hepatocellular carcinoma
ProAttUnet: Advancing protein secondary structure prediction with deep learning via U-Net dual-pathway feature fusion and ESM2 pretrained protein language model
A New Development of the Oasis Computer System for Modeling Molecular Properties
Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors
A novel ensemble approach with deep transfer learning for accurate identification of foodborne bacteria from hyperspectral microscopy
Minicomputer adaptation of MlNDO/3
ARGai 1.0: A GAN augmented in silico approach for identifying resistant genes and strains in E. coli using vision transformer
Leukotriene B4 receptor 1 (BLT1) activation by leukotriene B4 (LTB4) and E resolvins (RvE1 and RvE2)
Derivation and implementation of an efficient fast fourier transform algorithm (EFFT)
MSMDL-DDI: Multi-Layer Soft Mask Dual-View Learning for Drug-Drug Interactions
Modeling Comparative Mapping using Objects and Associations
Calculation of infrarpd band intensities by the dispersion method
In silico structure prediction and inhibition mechanism studies of AtHDA14 as revealed by homology modeling, docking, molecular dynamics simulation
Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations
Exploring the complexity of pathway-drug relationships using latent Dirichlet allocation
Multiple grid arrangement improves ligand docking with unknown binding sites: Application to the inverse docking problem
Molecular simulation studies to reveal the binding mechanisms of shikonin derivatives inhibiting VEGFR-2 kinase
Reducing multiclass cancer classification to binary by output coding and SVM
Computer-assisted Analysis of Rotational Diffusion Fluorescence Experiments
Decoding the antineoplastic efficacy of Aplysin targeting Bcl-2: A de novo perspective
Calculation of Charges from Photoelectron Spectra
lncRNAMap: A map of putative regulatory functions in the long non-coding transcriptome
Pattern-constrained multiple polypeptide sequence alignment
Prediction of the disease causal genes based on heterogeneous network and multi-feature combination method
A simple algorithm for determining total electronic energy by the extended Hückel molecular orbital method
Statistical analysis of the isokinetic relationship using a programmable calculator
Computational Chemistry: By M. D. Johnston Jr, Elsevier, Amsterdam, 1988. ISBN 0-444-42962-X, 680 pp
SB-Net: Synergizing CNN and LSTM networks for uncovering retrosynthetic pathways in organic synthesis
The influence of oxo G on the electronic properties of ds -DNA. Damage versus mismatch: A theoretical approach
Investigating protein domain combinations in complete proteomes
PPM-Dom: A novel method for domain position prediction
Estimating Physical Properties of Chemical Compounds: Problem Revisited
Identification and characterization of promoters and cis-regulatory elements of genes involved in secondary metabolites production in hop (Humulus lupulus. L)
A New Steric Substituent Constant S Based on Molecular Mechanics Calculations
Interactive calculation of the unimolecular rate constant fall-off using the quantum RRK equation
CPLET Computer Program for Evaluation of Colligative Property Equilibrium Data
Leveraging protein language model embeddings and logistic regression for efficient and accurate in-silico acidophilic proteins classification
KINAGDC-MW: A Multipurpose Program for the Treatment of Kinetic and Equilibrium Data
Data fusion-based algorithm for predicting miRNA-Disease associations
Pharmacoinformatics exploration of polyphenol oxidases leading to novel inhibitors by virtual screening and molecular dynamic simulation study
A combination of epitope prediction and molecular docking allows for good identification of MHC class I restricted T-cell epitopes
Etude par microordinateur de l'influence des atomes voisins sur les signaux RMN de 13C
Programmable calculator section Solving simultaneous ordinary first-order differential equations using a programmable calculator
A World Wide Web-service to Aid the Development of AMBER Parameters using Analogy to Standard Parameters
Data processing system for the management of experiments on electrochemical generators
Sequentially distant but structurally similar proteins exhibit fold specific patterns based on their biophysical properties