yusuke1997/dblp-id-title huggingface dataset:
Parallel Processing of Chemical Information in a Local Area Network - I. Hydra: Concept, Configuration, and Implementation of Parallel Applications
Geo-Measures: A PyMOL plugin for protein structure ensembles analysis
Live phylogeny with polytomies: Finding the most compact parsimonious trees
Combination of phenolic profiles, pharmacological properties and in silico studies to provide new insights on Silene salsuginea from Turkey
New Molecular Surface-based 3D-QSAR Method using Kohonen Neural Network and 3-way PLS
Structural analysis of inhibition mechanisms of Aurintricarboxylic Acid on SARS-CoV polymerase and other proteins
Protein sequence profile prediction using ProtAlbert transformer
Effect of RNA-Seq data normalization on protein interactome mapping for Alzheimer's disease
A computer-based temperature measurement system
Molecular modeling on porphyrin derivatives as β5 subunit inhibitor of 20S proteasome
Cycle-ESM: Generation-assisted classification of antifungal peptides using ESM protein language model
A gear iterator
Ligand based virtual screening using SVM on GPU
A knowledge graph approach to drug repurposing for Alzheimer's, Parkinson's and Glioma using drug-disease-gene associations
Sequence Alignment: An Approximation Law for the Z-value with Applications to Databank Scanning
Solving probability reasoning based on DNA strand displacement and probability modules
DNA entropy reveals a significant difference in complexity between housekeeping and tissue specific gene promoters
PH-computations in terms of the hyperbolic functions
Patterns of cation binding to the aromatic amino acid R groups in Trp, Tyr, and Phe
Structural and functional impact of missense mutations in TPMT: An integrated computational approach
Normal mode analysis based on an elastic network model for biomolecules in the Protein Data Bank, which uses dihedral angles as independent variables
NAVT-net neuron attention visual taylor network for lung cancer detection using CT images
Drug-induced glucose-6-phosphate dehydrogenase deficiency-related hemolysis risk assessment
Molecular characterization, modeling and docking of CYP107CB2 from Bacillus lehensis G1, an alkaliphile
Graphs and surfaces in regular lattices
Cryptic tRNAs in chaetognath mitochondrial genomes
Efficiently predicting large-scale protein-protein interactions using MapReduce
Modelling the transport mechanism of organic molecules into cell membranes: The role of organic solvents
Correlation Analysis in Structure and Chromatographic Data of Organophosphorus Compounds By GAI
Applications of computers in the study of solution equilibria I LEHENA, a program for polynomial data fitting
Drug Design by Machine Learning: Support Vector Machines for Pharmaceutical Data Analysis
Phytochemicals from Achillea millefolium target NAFLD and NASH: A network pharmacology integrated bioinformatics and molecular docking investigation
Design, synthesis, biological evaluation and molecular dynamics of LAR inhibitors
omparison of weighted and unweighted target transformation rotations in factor analysis
Harnessing marine bioactive compounds: In silico insights into therapeutics for rheumatoid arthritis and major depressive disorder
A novel quantitative model of cell cycle progression based on cyclin-dependent kinases activity and population balances
Statistics of Local Complexity in Amino Acid Sequences and Sequence Databases
Complexity measures for random knots
A computational study of non-coding RNAs on the regulation of activating transcription factor 3 in human breast cancer cells
A network-based pharmacology study of active compounds and targets of Fritillaria thunbergii against influenza
Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach
Microcomputer automation of coulometric titration
Revisiting the structural basis and energetic landscape of susceptibility difference between HLA isotypes to allergic rhinitis
A new method for predicting essential proteins based on dynamic network topology and complex information
An elastic network model to identify characteristic stress response genes
Procedures for defining FSE standards
Inferring gene regulatory networks from temporal expression profiles under time-delay and noise
Structure-based virtual screening for novel potential selective inhibitors of class IIa histone deacetylases for cancer treatment
Evaluation of molecular Cartesian coordinates by a programmable calculator
ECS: An automatic enzyme classifier based on functional domain composition
Efficient utilization on PSSM combining with recurrent neural network for membrane protein types prediction
PPred-PCKSM: A multi-layer predictor for identifying promoter and its variants using position based features
Mapping the intramolecular signal propagation pathways in protein using Bayesian change point analysis of atomic motions
Structural and functional computational analysis of nicotine analogs as potential neuroprotective compounds in Parkinson disease
EcircPred: Sequence and secondary structural property based computational identification of exonic circular RNAs
Design, synthesis, characterization, in vitro cytotoxic, antimicrobial, antioxidant studies, DFT, thermal and molecular docking evaluation of biocompatible Co(II) complexes of N4O4-macrocyclic ligands
Synthesis, biological evaluation, and molecular modelling of novel quinoxaline-isoxazole hybrid as anti-hyperglycemic
ML or NJ-MCL? A comparison between two robust phylogenetic methods
Theoretical study of copper binding to GHK peptide
Anti-proliferative 2,3-dihydro-1,3,4-thiadiazoles targeting VEGFR-2: Design, synthesis, in vitro, and in silico studies
Homology modelling and molecular docking studies of human placental cadherin protein for its role in teratogenic effects of anti-epileptic drugs
Vaginal birth after cesarean section prediction model for Jordanian population
The severity prediction of the binary and multi-class cardiovascular disease - A machine learning-based fusion approach
Designing and computational studies of Novel 5-Fluorouracil hybrids as thymidylate synthase inhibitors for targeting non small cell lung cancer
Molecular evolution of the internal transcribed spacers in red oaks ( Quercus sect. Lobatae )
Scoring hidden Markov models to discriminate -barrel membrane proteins
Implications of trinodal inhibitions and drug repurposing in MAPK pathway: A putative remedy for breast cancer
BRWMC: Predicting lncRNA-disease associations based on bi-random walk and matrix completion on disease and lncRNA networks
Ligand-mediated structural modulation and membrane stabilization of LPA1 receptor: Insights from molecular dynamics simulations
From Fold Recognition to Homology Modeling: An Analysis of Protein Modeling Challenges At Different Levels of Prediction Complexity
Program Polar 1: Simulator of Voltammograms
A fast algorithm to calculate shortest distances between linear segments and angular averages for soft repulsive potentials depending on shortest dista
Modeling of axially symmetric flow reactors
Synthesis and in silico investigation of thiazoles bearing pyrazoles derivatives as anti-inflammatory agents
Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization
Vornoi polyhedra as structure probes in large molecular systems - VII. Channel identification
Design and Application of an Intelligent Information System SCANKEE for Solving Selected Chemical Problems
Editorial: Complexity in genomes
Algorithms for Chemical Computations, edited by Ralph E. Chriatoffersen
Homotherapy for heteropathy active components and mechanisms of Qiang-Huo-Sheng-Shi decoction for treatment of rheumatoid arthritis and osteoarthritis
Analysis of cis-acting regulatory elements of Respiratory burst oxidase homolog (Rboh) gene families in Arabidopsis and rice provides clues for their diverse functions
A sum algorithm for numbering the atoms of molecules
A novel intelligent framework for assessing within-host transmission dynamics of Chikungunya virus using an unsupervised stochastic neural network approach
Network Thermodynamics and Complexity: A Transition to Relational Systems Theory
Multifunctional approaches to provide potential pharmacophores for the pharmacy shelf: Heracleum sphondylium L. subsp. ternatum (Velen.) Brummitt
Simulation of GC-MS Data: A Tool to Optimize Data Analysis and Instrumental Parameters
Classification and prediction of variants associated with hearing loss using sequence information in the vicinity of mutation sites
Electrodiffusion near an ion channel and the effect of mobile buffer
Ensemble of local and global information for Protein-Ligand Binding Affinity Prediction
An Inexpensive Personal Computer Based Photon Counter
Artificial Neural Network Method for Predicting Protein Secondary Structure Content
From NGS assembly challenges to instability of fungal mitochondrial genomes: A case study in genome complexity
Dimensionality of amino acid space and solvent accessibility prediction with neural networks
Differential epitope prediction across diverse circulating variants of SARS-COV-2 in Brazil
A program for determination of composition and thermodynamics of the ideal gas-phase equilibrium isomeric mixtures
Nonlinear least-squares fitting of first-order rate coefficients (comparison between the Gauss-Seidel method and Swain's KORE program)
Improved intelligent water drop-based hybrid feature selection method for microarray data processing
Computer Simulation Studies on Significance of Lipid Polar Head Orientation
Unraveling the nature of the segmentation clock: Intrinsic disorder of clock proteins and their interaction map
Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment
Chemical Nomenclatures and the Computer
Drug repositioning identifies potential autophagy inhibitors for the LIR motif p62/SQSTM1 protein
Compact cancer biomarkers discovery using a swarm intelligence feature selection algorithm
Genomic splice site prediction algorithm based on nucleotide sequence pattern for RNA viruses
SHQRII: An improved, fast, portable diagonalization routine
In silico analysis of nsSNPs in ABCB1 gene affecting breast cancer associated protein P -glycoprotein ( P -gp)
Protein subcellular location prediction using optimally weighted fuzzy k-NN algorithm
Hidden symmetries in the primary sequences of beta-barrel family
Toward a generalized computational workflow for exploiting transient pockets as new targets for small molecule stabilizers: Application to the homogentisate 1, 2-dioxygenase mutants at the base of rare disease Alkaptonuria
Exploring the limits of fold discrimination by structural alignment: A large scale benchmark using decoys of known fold
Resolution and uniqueness of estimated parameters of a model of thin filament regulation in solution
Cell-based assays and molecular simulation reveal that the anti-cancer harmine is a specific matrix metalloproteinase-3 (MMP-3) inhibitor
HLIP: A pan-cancer model for histological image analysis in clinical research using TCGA
An algorithm for computing the Madelung constant for the sodium chloride lattice
Using ASCII Text Files in Post-fix Notation (reverse Polish) to Define Mathematical Models and Systems of Differential Equations for Simulation and Non-linear Regression
Functional profiling of the chaperone systems interactome in breast cancer using experimental and machine-learning data
A simulation program for investigating substitution in polyalkenylenes coupled with double bond shifts
Comparative analysis of salt responsive gene regulatory networks in rice and Arabidopsis
Application of bioinformatic tools in cell type classification for single-cell RNA-seq data
FPDock: Protein-protein docking using flower pollination algorithm
A selectivity study of benzenesulfonamide derivatives on human carbonic anhydrase II/IX by 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
In silico identification of candidate miRNA-encoded Peptides in four Fabaceae species
A computer routine for-deriving a quotient group with any symmetry
An in-silico approach to study the possible interactions of miRNA between human and SARS-CoV2
GraphDPA: Predicting drug-pathway associations by graph convolutional networks
Software for differential systems and applications involving macroscopic kinetics
Molecular dynamics simulation study of gold nanosheet as drug delivery vehicles for anti-HIV-1 aptamers
Integrative strategies in drug discovery: Harnessing genomics, deep learning, and computer-aided drug design
Intrinsic relative preference profile of pan-kinase inhibitor drug staurosporine towards the clinically occurring gatekeeper mutations in Protein Tyrosine Kinases
N -heterocyclic carbene based Bi-nuclear organoselenium compounds impart a mild biocidal potential compared to their ligands: Synthesis, characterization, computational studies
Heterogeneous graph inference with range constrainted L2,1-collaborative matrix factorization for small molecule-miRNA association prediction
Quantum gate algorithm for reference-guided DNA sequence alignment
Corrigendum to "Docking assay of small molecule antivirals to p7 of HCV" [Comput. Biol. Chem. 53 (2014) 308-317]
Advances in bioinformatics: Selected papers from APBC 2014
Grüneisen Parameters of a Hexagonal Close-packed Lattice
PREOPT-W: A Simulation Program for Off-line Optimization of Binary Gradient Separations in HPLC-II. Data Management and Miscellaneous Aspects of Use
An open source in silico workflow to assist in the design of fusion proteins
Radial Basis Function Neural Network Based QSPR for the Prediction of Critical Pressures of Substituted Benzenes
Hybrid CNN-GRU-XGBoost framework for optimized coronary artery disease diagnosis and risk stratification
Implementation of Commonsense Reasoning in Organic Reaction Prediction System CSB
Genome Research: The Second Decade. a Report on the XI Cold Spring Harbor Laboratory Meeting on Genome Mapping and Sequencing, May 13-17, 1998, Cold Spring Harbor, NY
Methods in computational molecular physics : Edited by G. H. F. Diercksen and S. Wilson, D. Reidel Publishing Company, Dordrecht, Holland, 1983
A New Program for Effective One-electron (EHMO-ASED) Calculations
MVIB: A system of programs for treating normal coordinates of chain molecules
A comprehensive and comparative analysis for MALDI FTMS lipid and phospholipid profiles from biological samples
Phylogenetic distribution and structural analyses of cyanobacterial glutaredoxins (Grxs)
Cluster Analysis by Simulated Annealing
The numerical analysis of Caputo-Fabrizio fractional mathematical model of Cancer Chemotherapy
A Boolean model of the oncogene role of FAM111B in lung adenocarcinoma
A hybrid Bayesian network learning method for constructing gene networks
P-FARFAR2: A multithreaded greedy approach to sampling low-energy RNA structures in Rosetta FARFAR2
A computer program for the enumeration of substitutional isomers
A new search subspace to compensate failure of cavity-based localization of ligand-binding sites
Assigning a Kekulé Structure to a Conjugated Molecule
In silico investigation of propofol binding sites in human serum albumin using explicit and implicit solvation models
MicroRNA sequence motifs reveal asymmetry between the stem arms
Factors analysis of protein O-glycosylation site prediction
Computational biology and chemistry Special section editorial: Computational analyses for miRNA
Minimizing genomic duplication episodes
An expert-system for the computer-assisted selection of bacterial strains for bioconversions
ATOMS-a three-D opaque molecule system-for color pictures of space-filling or ball-and-stick models
Phytotoxic property of metabolites isolated from Garcinia gardneriana
Computer-Assisted Structure Elucidation : By Neil A. B. Gray, Wiley, New York, 1986. ISBN 0-471-89824-4, 501 pages plus index and classified general bibliography
A three-dimensional perspective plotting routine (application to molecules)
The Average Wiener Index of Hexagonal Chains
Identification of novel PPARα/γ dual agonists by pharmacophore screening, docking analysis, ADMET prediction and molecular dynamics simulations
C-iSUMO: A sumoylation site predictor that incorporates intrinsic characteristics of amino acid sequences
Feature engineering from meta-data for prediction of differentially expressed genes: An investigation of Mus musculus exposed to space-conditions
Modeling Precipitation From Concentrated Solutions with the EQ3/6Chemical Speciation Codes
Ion trajectory modelling in time-dependent potential fields: Applicaion to RF-only quadrupoles
In-silico screening to identify phytochemical inhibitor for hP2X7: A crucial inflammatory cell death mediator in Parkinson's disease
On the characterization of novel biologically active steroids: Selection of lipophilicity models of newly synthesized steroidal derivatives by classical and non-parametric ranking approaches
Haplotype assembly from aligned weighted SNP fragments
A highly accurate protein structural class prediction approach using auto cross covariance transformation and recursive feature elimination
An Efficient Numerical Method of Solving the Abel Integral Equation for Cyclic Voltammetry
The Language Metaphor in Sequence Analysis
Structure-based screening of FDA-approved drugs and molecular dynamics simulation to identify potential leukocyte antigen related protein (PTP-LAR) inhibitors
SPORCalc: A development of a database analysis that provides putative metabolic enzyme reactions for ligand-based drug design
Causal role of 46 pathogen-derived antibodies in prostate disease insights from two-sample and Bayesian-weighted Mendelian randomization
Modelling molecular stability in the RNA world
Acetylcholinesterase inhibitory activities and bioguided fractionation of the Ocotea percoriacea extracts: HPLC-DAD-MS/MS characterization and molecular modeling of their alkaloids in the active fraction
Sorting large lists of small items: A module for scientifically oriented applications
Ovarian cancer detection from mutual information-ranked clinical biomarkers using an explainable attention-based residual multilayer perceptron
Roles of Repetitive Sequences
Modeling and Analysis of Experimental Atomic Force Microscope Images of Hard Colloidal Particles
Computational binding study of cardiac troponin I antibody towards cardiac versus skeletal troponin I
Evaluation of the effect of c.2946 + 1G > T mutation on splicing in the SCN1A gene
Two highly similar LAEDDTNAQKT and LTDKIGTEI epitopes in G glycoprotein may be useful for effective epitope based vaccine design against pathogenic Henipavirus
In silico explanation for the causalities of deleterious RNF213 SNPs in Moyamoya disease and insulin resistance
Ab initio modelling of the N-terminal domain of the secretin receptors
A statistical method for estimating the proportion of differentially expressed genes
Exploring the role of coagulation-related genes in renal cell carcinoma: Implications for tumor microenvironment and prognostic biomarkers
Computing the distribution of the Robinson-Foulds distance
Development of a novel representation of drug 3D structures and enhancement of the TSR-based method for probing drug and target interactions
Predicting 2 H NMR acyl chain order parameters with graph neural networks
Computer generation of generalized Wheland polynomials
Do cancer proteins really interact strongly in the human protein-protein interaction network?
Computer Aids to Chemistry : Edited by G. Vernin and M. Chanon, Ellis Horwood, Chichester, 1986. ISBN 0-85312-774-3 (Ellis Horwood), ISBN 0-470-20338-2 (Halsted Press), 375 pages plus subject and author indexes
Single-cell transcriptomic reveals network topology changes of cancer at the individual level
Preliminary Density Functional Calculations on the Formic Acid Dimer
Practical halving; the Nelumbo nucifera evidence on early eudicot evolution
A Modified Runge-Kutta Method with Phase-lag of Order Infinity for the Numerical Solution of the Schrödinger Equation and Related Problems
Natural compounds as potential Hsp90 inhibitors for breast cancer-Pharmacophore guided molecular modelling studies
Digital analysis of ESR spectra of spin labeled nucleic acid- systems
Genes under positive selection in Mycobacterium tuberculosis
A System for Automation of Kinetic Computations
Opt Deep CSSAN: Optimized Deep Convolutional Spectral-Spatial Attention Network for hyperspectral image classification
Identification of natural inhibitors against CDK6 target using pharmacophore-based screening, molecular docking, molecular dynamic simulations, and quantitative electrostatic potential analysis maps: A comprehensive study
Computational systematic selectivity of the Fasalog inhibitors between ROCK-I and ROCK-II kinase isoforms in Alzheimer's disease
Typesetting chemical structure formulas with the text formatter TeX/LaTeX
An integrated computational bioprospection of flavonoids as modulators of Mycobacterium tuberculosis decaprenylphosphoryl-β-d-ribose-2′-epimerase 1
Cation-π interactions in high resolution protein-RNA complex crystal structures
Heuristic-based tabu search algorithm for folding two-dimensional AB off-lattice model proteins
SubFeat: Feature subspacing ensemble classifier for function prediction of DNA, RNA and protein sequences
Unravelling Pasteurella multocida Toxin (PMT): Structural insights, antibiotic assessment, and identification of potential inhibitors
Transfer learning with molecular graph convolutional networks for accurate modeling and representation of bioactivities of ligands targeting GPCRs without sufficient data
AI-based Algorithms for Protein Surface Comparisons
Computer graphics for processing chemical substance information
Mode of action classification of chemicals using multi-concentration time-dependent cellular response profiles
An unusual 500, 000 bases long oscillation of guanine and cytosine content in human chromosome 21
GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation
Interfacing a microcomputer with the varian E-line series EPR spectrometer
Numerical Stability of Finite Difference Algorithms for Electrochemical Kinetic Simulations: Matrix Stability Analysis of the Classic Explicit, Fully Implicit and Crank-Nicolson Methods and Typical Problems Involving Mixed Boundary Conditions
Computational simulation of interactions between SARS coronavirus spike mutants and host species-specific receptors
Protein-protein interaction and molecular dynamics analysis for identification of novel inhibitors in Burkholderia cepacia GG4
Synergistic modeling of hemorrhagic dengue fever: Passive immunity dynamics and time-delay neural network analysis
Modulating Acinetobacter baumannii BfmR (RstA) drug target: Daniellia oliveri compounds as RstA quorum sensing inhibitors
Simultaneous estimation of detection sensitivity and absolute copy number from digital PCR serial dilution
Phylogenomics of an uncultivated, aerobic and thermophilic, photoheterotrophic member of Chlorobia sheds light into the evolution of the phylum Chlorobi
Algebraic methods for inferring biochemical networks: A maximum likelihood approach
Repurposing of dipeptidyl peptidase FDA-approved drugs in Alzheimer's disease using network pharmacology and in-silico approaches
Gene expression profiling of tumor-associated macrophages after exposure to single-dose irradiation
Insights into the immune manipulation mechanisms of pollen allergens by protein domain profiling
Design, synthesis, antibacterial evaluation, molecular docking and computational study of 4-alkoxy/aryloxyphenyl cyclopropyl methane oxime derivatives
EIGNGM: a matrix dlagonelization subroutine with minimUm storage requirements
Multiple omics-based machine learning reveals specific macrophage sub-clusters in renal ischemia-reperfusion injury and constructs predictive models for transplant outcomes
Visually interactive parameters' estimation and refinement, a technique for data-fitting
UTAHB, a versatile programme package for the calculation of molecular properties by force field methods
Crystal structure refinement with constraints
In vitro and in silico evaluation of new thieno[2,3- d ]pyrimidines as anti-cancer agents and apoptosis inducers targeting VEGFR-2