yusuke1997/dblp-id-title huggingface dataset:
Selective acylation of 2 methoxynaphthalene by large pore zeolites: catalyst selection through molecular modeling
Asymmetric drug interaction prediction via multi-scale fusion of directed topological relationships and drug features
A comparative computational investigation on the proton and hydride transfer mechanisms of monoamine oxidase using model molecules
HELFIT: Helix fitting by a total least squares method
Exploring allocryptopine as a neuroprotective agent against oxidative stress-induced neural apoptosis via Akt/GSK-3β/tau pathway modulation
Research and Prediction of Coordination Reactions Between CPA-mA and Some Metal Ions using Artificial Neural Networks
Evaluation of potential MHC-I allele-specific epitopes in Zika virus proteins and the effects of mutations on peptide-MHC-I interaction studied using in silico approaches
BRCA-analyzer: Automatic workflow for processing NGS reads of BRCA1 and BRCA2 genes
Non-invasive breast cancer detection: Leveraging the potential of BN-doped C60 heterofullerene for formaldehyde sensing using DFT theory
Prediction of 5-hydroxytryptamine transporter inhibitors based on machine learning
Restricted-derestricted dynamic Bayesian Network inference of transcriptional regulatory relationships among genes in cancer
Population-based local search for protein folding simulation in the MJ energy model and cubic lattices
Identification of novel splice variants and exons of human endothelial cell-specific chemotaxic regulator (ECSCR) by bioinformatics analysis
In silico analysis of Hepatitis C virus (HCV) polyprotein domains and their comparison with other pathogens and allergens to gain insight on pathogenicity mechanisms
Co-expression network and survival analysis of breast cancer inflammation and immune system hallmark genes
A novel prognostic risk score model based on RNA editing level in lower-grade glioma
Stochastic synchronization of interacting pathways in testosterone model
Analysis of molecular structures and mechanisms for toxins derived from venomous animals
CNVABNN: An AdaBoost algorithm and neural networks-based detection of copy number variations from NGS data
From driver genes to gene families: A computational analysis of oncogenic mutations and ubiquitination anomalies in hepatocellular carcinoma
Truncation, modification, and optimization of MIG6 segment 2 peptide to target lung cancer-related EGFR
Computational analysis revealed miRNAs produced by Chikungunya virus target genes associated with antiviral immune responses and cell cycle regulation
Utilisation of the OliveNet™ Library to investigate phenolic compounds using molecular modelling studies in the context of Alzheimer's disease
Computational exploration of Ganoderma lucidum metabolites as potential anti-atherosclerotic agents: Insights from molecular docking and dynamics simulations
Transcriptional over-expression of chloride intracellular channels 3 and 4 in malignant pleural mesothelioma
A machine learning approach to select features important to stroke prognosis
De novo glycan structural identification from mass spectra using tree merging strategy
Prognostic significance of a 3-gene ferroptosis-related signature in lung cancer via LASSO analysis and cellular functions of UBE2Z
On the relationship between GC content and the number of predicted microRNA binding sites by MicroInspector
Determination of the First-order Consecutive Reversible Reaction Kinetics
Sequence Conservation and Correlation Measures in Protein Structure Prediction
Empirical relationships for random self-avoiding walks on lattices
Ambush hypothesis revisited: Evidences for phylogenetic trends
Maltase-glucoamylase inhibition potency and cytotoxicity of pyrimidine-fused compounds: An in silico and in vitro approach
Applications of computers in the study of solutions equilibria III Evaluation of some programs for known ionic equilibria
Neighbor-favoring weight reinforcement to improve random walk-based disease gene prioritization
Effect of sampling on the extent and accuracy of the inferred genetic history of recombining genome
A Self-organizing Feature Map for Clustering Nucleic Acids Application to a Data Matrix Containing A-DNA and B-DNA Dinucleotides
A tag based joint extraction model for Chinese medical text
Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes
Computer controlled testing of batteries
Quantitative versus qualitative modeling: A complementary approach in ecosystem study
Adaptive weighted sum tests via LASSO method in multi-locus family-based association analysis
Calculator Programs: Calculation of bond angles, lengths, and dihedral on a pocket calculator
A novel multi-epitope-based peptide recombinant influenza A vaccine prototype utilizing neuraminidase and hemagglutinin surface proteins: From in silico to preliminary study
Improved Convergence and Speed for the Distance Geometry Program APA to Determine Protein Structure
Mixed model-based eQTL analysis reveals lncRNAs associated with regulation of genes involved in sex determination and spermatogenesis: The key to understanding human gender imbalance
A multiprogrammed process computer used as a Spectrometer for quasielastic light scattering
Effects of 1,4-dihydropyridine derivatives on cell injury and mTOR of HepG2 and 3D-QSAR study
Haemostatic effects of latex from Croton sparsiflorus Morang, in vitro, in vivo , in silico approaches
Insights into the flexibility of the T3 loop and GTPase activating protein (GAP) domain of dimeric α and β tubulins from a molecular dynamics perspective
Protein folding simulations of 2D HP model by the genetic algorithm based on optimal secondary structures
Selectivity mechanism of inhibition towards Phosphodiesterase 1B and phosphodiesterase 10A in silico investigation
Developing Itô stochastic differential equation models for neuronal signal transduction pathways
Exploring the influence of conserved lysine69 on the catalytic activity of the helicobacter pylori shikimate dehydrogenase: A combined QM/MM and MD simulations
Computational approaches for lead compound discovery in dipeptidyl peptidase-4 inhibition using machine learning and molecular dynamics techniques
Classification of splice-junction sequences via weighted position specific scoring approach
How accurate does a force field need to be?
GGAECDA: Predicting circRNA-disease associations using graph autoencoder based on graph representation learning
Search of regular sequences in promoters from eukaryotic genomes
Syntax-directed translation of organic chemical formulas into their two-dimensional representation
In silico identification of vaccine candidates against Klebsiella oxytoca
Geometric Volume and New Refrigerants--II. Haloethanes
Detecting breakdown points in metabolic networks
MicroRNA mediated gene regulatory circuits leads to machine learning based preliminary detection of acute myeloid leukemia
The Use of Multi-dimensional Scaling to Investigate Similarities Between Non-random Oligonucleotide Frequencies in Introns and Exons
Network pharmacology analysis of Chaihu Lizhong Tang treating non-alcoholic fatty liver disease
Inferring biological basis about psychrophilicity by interpreting the rules generated from the correctly classified input instances by a classifier
An efficient algorithm for the computation of the canonical numbering of reaction matrices
Whole genome assembly from 454 sequencing output via modified DNA graph concept
Multi-nucleation and vectorial folding pathways of large helix protein
Chemical Draftsman (CDRAFT)
An Incremental Algorithm for Z-value Computations
Towards development of new antimalarial compounds through in silico and in vitro assays
iProLINK: an integrated protein resource for literature mining
A benchmark of optimally folded protein structures using integer programming and the 3D-HP-SC model
Computational insights into irinotecan's interaction with UBE2I in ovarian and endometrial cancers
Application of Principal Components Analysis to Calculate Henry's Constant from Molecular Structure
Exploring the resistance mechanism of imipenem in carbapenem hydrolysing class D beta-lactamases OXA-143 and its variant OXA-231 (D224A) expressing Acinetobacter baumannii: An in-silico approach
Optimal Design: A Computer Program to Study the Best Possible Spacing of Design Points for Model Discrimination
The gene network determining development of Drosophila melanogaster mechanoreceptors
Fractal Dimension of Microporous Carbon on the Basis of First Solution of a Laplace Transform Using an Incomplete Gamma Function
Recursive dynamics of GspE through machine learning enabled identification of inhibitors
Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies
Cell-to-cell modeling of the interface between atrial and sinoatrial anisotropic heterogeneous nets
Systematic profiling of chemotherapeutic drug response to EGFR gatekeeper mutation in non-small cell lung cancer
Atomistic insights into the selective therapeutic activity of 6-(2, 4-difluorophenoxy)-5-((ethylmethyl)pyridine-3-yl)-8-methylpyrrolo[1, 2- a ]pyrazin-1(2H)-one towards bromodomain-containing proteins
The interactome of CCT complex - A computational analysis
Comprehensive analysis of damage associated SNPs of MMP9 gene: A computational approach
Development and validation of a breast cancer survival prediction model based on perioperative anesthesia-related drug target genes and analysis of immune microenvironment and drug sensitivity
Deconvolution of cell-type-associated markers predictive of response to neoadjuvant radiotherapy
Tests on Combined Projection/forward Differencing Integration for Stiff Photochemical Family Systems at Long Time Step
Simulation of Acid-base Condition and Copper Speciation in the Fish Gill Microenvironment
Discovering protein-binding RNA motifs with a generative model of RNA sequences
A random version of principal component analysis in data clustering
Systems biology approach reveals possible evolutionarily conserved moonlighting functions for enolase
MinimapR: A parallel alignment tool for the analysis of large-scale third-generation sequencing data
Application of computers in the study of solution equilibria II Complex-80, a program from known ionic equilibria
Construction of new EST-SSRs for Fusarium resistant wheat breeding
Affinity of HIV-1 antibody 2G12 with monosaccharides: A theoretical study based on explicit and implicit water models
A computational method of predicting regulatory interactions in Arabidopsis based on gene expression data and sequence information
Visualization of UV and ECD spectra of E&Z isomers of N-(4′-Hydroxy-cinnamoyl)- 5- hydroxyanthranilic acid
Computer modelling and estimation of recruitment patterns of non-branching coral colonies at three sites in the Wakatobi Marine Park, S.E. Sulawesi, Indonesia; implications for coral reef conservation
In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics
A robust and efficient method for estimating enzyme complex abundance and metabolic flux from expression data
Geometry Optimization Within a Modified Extended Hückel Formalism: Modifications to the ASED Program
Investigation of phase shifts for different period lengths in the genomes of C. elegans, D. melanogaster and S. cerevisiae
The potential peptides against angiotensin-I converting enzyme through a virtual tripeptide-constructing library
Virtual screening of polyherbal compounds for AKT1 and HSPB1 inhibition in breast cancer apoptosis pathway
Enhanced identification of β-lactamases and its classes using sequence, physicochemical and evolutionary information with sequence feature characterization of the classes
Molecular mechanism underlying radiation resistance in esophageal squamous cell carcinoma
A convolutional network and attention mechanism-based approach to predict protein-RNA binding residues
A resampling strategy for studying robustness in virus detection pipelines
Piecewise constant and piecewise linear expansions
Computational study of the adsorption and biosensing of cytosine and guanine nucleobases by Cu, Ni, Ag and Au cluster modified InSe nanosheets: Applications to DNA sequencing
Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method
PREOPT-W: Off-line Optimization of Binary Gradient Separations in HPLC By Simulation - IV. Phase 3
Could chroman-4-one derivative be a better inhibitor of PTR1? - Reason for the identified disparity in its inhibitory potency in Trypanosoma brucei and Leishmania major
Modeling and Prediction for Discharge Lifetime of Battery Systems using Hybrid Evolutionary Algorithms
Design and evaluation of dual c-Met/β-tubulin inhibitors for triple-negative breast cancer: An In Silico approach
5' and 3' splicing signals evolution in vertebrates: Analysis in a conserved gene family
QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids
Perceptron ensemble of graph-based positive-unlabeled learning for disease gene identification
HiMolformer: Integrating graph and sequence representations for predicting liver microsome stability with SMILES
Cnngeno: A high-precision deep learning based strategy for the calling of structural variation genotype
Carboxylic acid derivatives display potential selectivity for human histone deacetylase 6: Structure-based virtual screening, molecular docking and dynamics simulation studies
An algorithm for the numerical evaluation of the reversible Randles-Sevcik function
Functionalized p-cymene and pyrazine derivatives: Physicochemical, ADMT, drug-likeness, and DFT studies
SVM-based detection of distant protein structural relationships using pairwise probabilistic suffix trees
Genome-wide computational analyses of microRNAs and their targets from Canis familiaris
Analysis of the relationships between evolvability, thermodynamics, and the functions of intrinsically disordered proteins/regions
KATCOM: A microcomputer program for the computation of stability constants from potentiometric titration data
A graph-theoretical approach to characterizing anaesthetic agents using topological indices and QSPR models
Structural characteristics of genomic islands associated with GMP synthases as integration hotspot among sequenced microbial genomes
Linear mass scale from a magnetic mass spectrometer using a microcomputer
Steered molecular dynamics simulations of cobra cytotoxin interaction with zwitterionic lipid bilayer: No penetration of loop tips into membranes
QSPR Models Derived for the Kinetic Data of the Gas-phase Homolysis of the Carbon-methyl Bond
LYnet: Computational identification of tumor T cell antigens using convolutional and recurrent neural networks
Method for analyzing exponential decays
Computer-Supported Spectroscopic Databases : Edited by J. Zupan, Ellis Horwood, Chichester, 1986. ISBN 0-85312-941-X (Ellis Horwood), ISBN 0-470-20730-2 (Wiley), 161 pages plus index
Identification of therapeutic targets and potential phytochemicals for UTI treatment from Myristica fragrans through CADD
A method for discovering transmembrane beta-barrel proteins in Gram-negative bacterial proteomes
Gates Towards Evolutionary Large-scale Optimization: A Software-oriented Approach to Genetic Algorithms - II. Toolbox Description
Comprehensive analysis of single-cell and bulk transcriptome unravels immune landscape of atherosclerosis and develops a S100 family based-diagnostic model
Identification of Casiopeina II-gly secondary targets through a systems pharmacology approach
Using ensemble methods to deal with imbalanced data in predicting protein-protein interactions
Polymorphic landscape of SARS-CoV-2 genomes isolated from Indian population in 2020 demonstrates rapid evolution in ORF3a, ORF8, nucleocapsid phosphoprotein and spike glycoprotein
Insights regarding novel biomarkers and the pathogenesis of primary colorectal carcinoma based on bioinformatic analysis
Targeting PknB, an eukaryotic-like serine/threonine protein kinase of Mycobacterium tuberculosis with phytomolecules
Understand the acquired resistance of RTK inhibitors by computational receptor tyrosine kinases network
Predicting lysine glycation sites using bi-profile bayes feature extraction
Comparison of the molecular interactions of 7′-carboxyalkyl apigenin derivatives with S. cerevisiae α-glucosidase
Calculation of the Constants Used for the Quantitative Determination of Molecular Weights and Composition of Polymers, Nucleotides And/or Peptides from Spectrophotometric Curves
TTRMDB: A database for structural and functional analysis on the impact of SNPs over transthyretin (TTR) using bioinformatic tools
A deep learning approach based on convolutional LSTM for detecting diabetes
MGMA-DTI: Drug target interaction prediction using multi-order gated convolution and multi-attention fusion
High order accurate, one-sided finite-difference approximations to concentration gradients at the boundaries, for the simulation of electrochemical reaction-diffusion problems in one-dimensional space geometry
Distribution of N-glycosylation sequons in proteins: How apart are they?
Identification of gene knockout strategies using a hybrid of an ant colony optimization algorithm and flux balance analysis to optimize microbial strains
An RNA folding algorithm including pseudoknots based on dynamic weighted matching
Impact of heuristics in clustering large biological networks
The prediction of RNA-small-molecule ligand binding affinity based on geometric deep learning
The microcomputer OASIS system for predicting the biological activity of chemical compounds
Reconstruction of large phylogenetic trees: A parallel approach
Implications of the Turing completeness of reaction-diffusion models, informed by GPGPU simulations on an XBox 360: Cardiac arrhythmias, re-entry and the Halting problem
CLIFF: A Command-line File Specification Front-end to Unix Programs. Application to AMBER 4
SETE: Sequence-based Ensemble learning approach for TCR Epitope binding prediction
Interactions of iron-sulfur clusters with small peptides: Insights into early evolution
In silico strategies for discovering and analyzing new molecules based on isocycloseram: Virtual screening, docking, molecular dynamics, MM/PBSA, and GABA receptor interactions
North East India medicinal plants database (NEI-MPDB)
Computer aided chemical documentation-a text processor for chemical equations
OTUCD: Unsupervised GCN based metagenomics non-overlapping community detection
AI-Driven molecule generation and bioactivity prediction: A multi-model approach combining VAE, graph and language-based neural networks
Mathematical modelling of NABD release from endoluminal gel paved stent
Geometric Volume and New Refrigerants - I. Halomethanes
Probing the effects of single point mutations in the GKWWRPS motif on the PNAIG motif within Loop 2 of sclerostin (SOST) using in-silico techniques
Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules
Exploring the relationship between hub proteins and drug targets based on GO and intrinsic disorder
Mathematical Correction for Variable T1H Relaxation of Overlapping Signals in Solid State 13C Cross Polarization NMR Spectroscopy
The characteristic polynomial: Evaluation as a function of X and as a function of the characteristic polynomials of a linear polyenes using a small com
Insights into the behaviour of phosphorylated DNA breaks from molecular dynamic simulations
Computational analyses of mammalian lactate dehydrogenases: Human, mouse, opossum and platypus LDHs
RECOMB98. Computational Molecular Biology: Pre- and Post-genomics, March 22-25, 1998, New York
Pairwise Sequence Alignment using a PROSITE Pattern-derived Similarity Score
PocketDTA: A pocket-based multimodal deep learning model for drug-target affinity prediction
Understanding the mechanisms of cancers based on function sub-pathways
Molecular determinants for ligand binding at Nav1.4 and Nav1.7 channels: Experimental affinity results analyzed by molecular modeling
In-silico study and in-vitro validations for an affinity of mangiferin with aldose reductase: Investigating potential in tackling diabetic retinopathy
The drug discovery candidate for targeting PARP1 with Onosma. Dichroantha compounds in triple-negative breast cancer: A virtual screening and molecular dynamic simulation
Mathematical modeling and analysis of the SARS-Cov-2 disease with reinfection
Three candidate anticancer drugs were repositioned by integrative analysis of the transcriptomes of species with different regenerative abilities after injury
Determination of approximate force field parameters
A New Method for the Structural Modelling of Disordered Compounds - application to Molten NaCl
7bgzf: Replacing samtools bgzip deflation for archiving and real-time compression
The iProClass integrated database for protein functional analysis
A hyper-heuristic for the Longest Common Subsequence problem
Identification of functional modules in a PPI network by clique percolation clustering
A method to compute the volume of a molecule
Macroscopic simulations of microtubule dynamics predict two steady-state processes governing array morphology
Hybrid optimization enabled DenseNet for autism spectrum disorders using MRI image
Climate change, global warming and coral reefs: Modelling the effects of temperature
The Pattern of Substitution Mutation in Different Nearest-neighbor Environments of the Human Genome
Artificial neural networks for prediction of mycobacterial promoter sequences
Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle "6-nitro-2, 3-dihydro-1, 4-benzodioxine": Anti-cancer agent
Knowledge acquisition and development of accurate rules for predicting protein stability changes
Hidden Markov models and optimized sequence alignments
MediFlora-Net: Quantum-enhanced deep learning for precision medicinal plant identification
A work station for laboratory data acquisition: flourescence lifetime apparatus
ARVOMOL/CONTOUR: Molecular Surface Areas and Volumes on Personal Computers
An automated integration routine for FT-IR spectrometers
ANNInter: A platform to explore ncRNA-ncRNA interactome of Arabidopsis thaliana
Identification of novel ligands against GSK-3β: Molecular docking, ADMET filtering, MD simulations, MM-GBSA studies, and DFT analysis
Enzymatic inhibitory activity of iridoid glycosides from Picrorrhiza kurroa against matrix metalloproteinases: Correlating in vitro targeted screening and docking
Epigenetic forest and flower morphogenesis
Modelling the spread of covid-19 in the capital of Brazil using numerical solution and cellular automata
Identifying condition specific key genes from basal-like breast cancer gene expression data
Latent periodicity of serine-threonine and tyrosine protein kinases and other protein families
Enhancing the binding of the β-sheet breaker peptide LPFFD to the amyloid-β fibrils by aromatic modifications: A molecular dynamics simulation study
A new computational strategy for ab-initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment
Amino acid propensities for secondary structures and its variation across protein structures using exhaustive PDB data
In silico study of potential autoimmune threats from rotavirus infection
Hepatitis C virus contact map prediction based on binary encoding strategy
Exploring multiple mechanisms of Qingjie Fanggan prescription for prevention and treatment of influenza based on systems pharmacology
Dynamical Analysis of the Conformation of the Active Site of Porcine Pancreatic Elastase in Native and Michaelis Complex States. Molecular Dynamics Simulations
Intrinsic disorder in protein interaction networks linking cancer with metabolic diseases
Netting into the Sophoretin pool: An approach to trace GSTP1 inhibitors for reversing chemoresistance
Machine learning prediction of 3CL pro SARS-CoV-2 docking scores
Pressure Dependence of Ionic Polarizabilities in Crystals
Image database analysis of Hodgkin lymphoma