yusuke1997/dblp-id-title huggingface dataset:
Macromolecular conformational energy minimization: An algorithm varying pseudodihedral angles
Development and design of novel cardiovascular therapeutics based on Rho kinase inhibition - In silico approach
Numerical approximation of fractional order HIV/AIDS model with treatment using Levenberg-Marquardt backpropagation approach
Exploration of the mechanism of Zisheng Shenqi decoction against gout arthritis using network pharmacology
GATLGEMF: A graph attention model with line graph embedding multi-complex features for ncRNA-protein interactions prediction
Laplacian regularized low-rank representation for cancer samples clustering
Exploring two-dimensional graphene and boron-nitride as potential nanocarriers for cytarabine and clofarabine anti-cancer drugs
A causal relationship discovery-based approach to identifying active components of herbal medicine
Federated learning and deep learning framework for MRI image and speech signal-based multi-modal depression detection
Distinct signatures of molecular recognition of AXL kinase by varied classes of inhibitors examined through biomolecular simulations
Structure-based virtual screening to identify the beta-lactamase CTX-M-9 inhibitors: An in silico effort to overcome antibiotic resistance in E. coli
A. Balfour and D. H. Marwick, FORTRAN 77, Heinemann Educational Books Ltd., 22 Bedford Square, London WCIB 3HH (1979)
Effective prediction of soil micronutrients using Additive Gaussian process with RAM augmentation
Effects of gene length on the dynamics of gene expression
Computational prediction of miRNA/mRNA duplexomes at the whole human genome scale reveals functional subnetworks of interacting genes with embedded miRNA annealing motifs
Exploration of functional relations among differentially co-expressed genes identifies regulators in glioblastoma
A computational journey in anticancer drug discovery: Exploring AKT1 inhibition by novel oxadiazoles using molecular docking, ADMET, density functional theory and molecular dynamic simulation
Structural adaptation of the subunit interface of oligomeric thermophilic and hyperthermophilic enzymes
Prediction and molecular insights into fungal adhesins and adhesin like proteins
A Simple Microcomputer-controlled Instrumental System for Kinetic Analyses and Determinations
Harnessing retinoic acid metabolism-related genes to identify lung adenocarcinoma subtype and establish a risk model for predicting prognosis and drug therapy response
STRIDER: Steric hindrance and metal coordination identifier
Homology modeling, binding site identification and docking in flavone hydroxylase CYP105P2 in Streptomyces peucetius ATCC 27952
In silico locating the immune-reactive segments of Lepidium draba peroxidase and designing a less immune-reactive enzyme derivative
Synthesis, molecular docking and comparative efficacy of various alkyl/aryl thioureas as antibacterial, antifungal and α-amylase inhibitors
Identification of potential inhibitor and enzyme-inhibitor complex on trypanothione reductase to control Chagas disease
Using Molecular Representations in Combination with Neural Networks. a Case Study: Prediction of the HPLC Retention Index
Modelling Protein Side-chain Conformations using Constraint Logic Programming
Identifying essential conditions for refractoriness of Leão's spreading depression - Computational modeling
Hierarchical closeness efficiently predicts disease genes in a directed signaling network
Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities
Uncovering novel protein pathways regulating bioavailable testosterone through sex hormone-binding globulin
High-speed Manipulation of Information Representations. I. Normalization and Mobile Canonicalization
a program for automatic generation of database interfaces
Computational design of the helical hairpin structure of membrane-active antibacterial peptides based on RSV glycoprotein epitope scaffold
A molecular graphics suite of programs for a microcomputer to display molecules from cambridge crystallographic data files and the alpha-carbon backbone of proteins from protein data bank crystal files
An adaptive and iterative algorithm for refining multiple sequence alignment
FaissMolLib: An efficient and easy deployable tool for ligand-based virtual screening
On the geometric modeling approach to empirical null distribution estimation for empirical Bayes modeling of multiple hypothesis testing
Effectiveness of artificial intelligence in classification of connective tissue diseases in patients with anti-nuclear antibody (ANA) positivity
Screening of the effective sites of Cichorium glandulosum against hyperuricemia combined with hyperlipidemia and its network pharmacology analysis
Solvent Effect on Hydrogen Bonded Ammonia-hydrogen Halide Complexes: Continuum Medium Versus Cluster Models
Supervised machine learning algorithms for protein structure classification
Novel biomarkers associated with oxidative stress and immune infiltration in intervertebral disc degeneration based on bioinformatics approaches
Novel multi-epitope protein containing conserved epitopes from different Leishmania species as potential vaccine candidate: Integrated immunoinformatics and molecular dynamics approach
MMDAE-HGSOC: A novel method for high-grade serous ovarian cancer molecular subtypes classification based on multi-modal deep autoencoder
Prediction of Crohn's disease based on deep feature recognition
Recognition of the Electrophilic and Nucleophilic Centers in Molecules Via the Radical Charge Transfer Fukui Function
Computational analysis, structural modeling and ligand binding site prediction of Plasmodium falciparum 1-deoxy-d-xylulose-5-phosphate synthase
Using a Euclid Distance Discriminant Method to Find Protein Coding Genes in the Yeast Genome
Ligand binding free energy evaluation by Monte Carlo Recursion
Synthesis, characterization, and biological activities of novel organometallic compounds of rhenium(I) with 2-(2-benzylidenehydrazinyl) benzothiazole Schiff-base derivatives: Molecular docking, ADME, and DFT studies
Refined pharmacophore features for virtual screening of human thromboxane A2 receptor antagonists
Inverse screening of Simvastatin kinase targets from glioblastoma druggable kinome
Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual screening
Structure and evolution analysis of pollen receptor-like kinase in Zea mays and Arabidopsis thaliana
Computational prediction of the effects of non-synonymous single nucleotide polymorphisms on the GPI-anchor transamidase subunit GPI8p of Plasmodium falciparum
Calculator routine for 3 x 3 symmetrical matrix
Combined analysis of somatic mutations and gene expression reveals nuclear speckles-associated enhanced stemness in gingivobuccal carcinoma under DNA damage response
Correlations Between Theoretical and Experimental Determination of Heat of Formation of Certain Aliphatic Nitro Compounds
High performance microcomputer molecular modelling
Synthesis and biological evaluation of indole-2-carbohydrazides and thiazolidinyl-indole-2-carboxamides as potent tubulin polymerization inhibitors
A Microcomputer Program for the Determination of the Structural Parameters of Microporous Solids
MOEPGA: A novel method to detect protein complexes in yeast protein-protein interaction networks based on MultiObjective Evolutionary Programming Genetic Algorithm
A multilevel ant colony optimization algorithm for classical and isothermic DNA sequencing by hybridization with multiplicity information available
Analysis of IR Thin-film Transmission Spectra of Liquid Tri-n-propylamine
A simple method of identifying symmetric substructures of proteins
MPEC2: A code for multi-phase chemical equilibria
Detailed Differential Coefficients of Anomalous Dispersion Terms to Derivatives in Least-squares Refinement for X-ray Crystallography
Ordinateur et synthese organique: Approche analytique. Exemple de I'azaadamantane
Molecular Dynamics and Machine Learning reveal distinguishing mechanisms of Competitive Ligands to perturb α,β-Tubulin
A varying-coefficient model for the analysis of methylation sequencing data
Linking TPPII to the protein interaction and signalling networks
A dynamic view to the modulation of phosphorylation and O-GlcNAcylation by inhibition of O-GlcNAcase
Transcriptome analysis reveals mechanisms of metabolic detoxification and immune responses following farnesyl acetate treatment in Metisa plana
In silico development of novel angiotensin-converting-enzyme-I inhibitors by Monte Carlo optimization based QSAR modeling, molecular docking studies and ADMET predictions
Reprint of "Abstraction for data integration: Fusing mammalian molecular, cellular and phenotype big datasets for better knowledge extraction"
Computational analysis of natural compounds as potential phosphodiesterase type 5A inhibitors
Variational calculations on a correlated helium wave function using maple
Foldable subunits of helix protein
A Constraints Generator in Structural Determination by Microcomputer
Symmetry adaptation in molecular ab-initio calculations - an alternative approach
A comprehensive comparison of convolutional neural network and visual transformer models on skin cancer classification
Multi-swarm UPSO algorithm based on seed strategy for atomic clusters structure optimization
Alzheimer's diagnosis by an efficient pipelined gene selection model based on statistical and biological data analysis
DEEPAligner: Deep encoding of pathways to align epigenetic signatures
Computer Simulation of Metal Complex Dissociation During Free Metal Determination using Anodic Stripping Voltammetry
GShC-Net: Hybrid deep learning with DCTLAP feature extraction for brain tumor detection
Temperature effect on the structure and conformational fluctuations in two zinc knuckles from the mouse mammary tumor virus
Genome-wide analysis of magnesium transporter genes in Solanum lycopersicum
Predicting drug-target interaction network using deep learning model
Intrinsic-overlapping co-expression module detection with application to Alzheimer's Disease
Predicting novel CircRNA-disease associations based on random walk and logistic regression model
Cancer detection with various classification models: A comprehensive feature analysis using HMM to extract a nucleotide pattern
HR-LCMS and evaluation of anti-diabetic activity of Hemidesmus indicus (anantmool): Kinetic study, and molecular modelling approach
Identifying critical states of hepatocellular carcinoma based on landscape dynamic network biomarkers
Advances in molecular methodologies and nanotechnology-enabled drug delivery in biomedicine: An overview of current progress
Introducing mirror-image discrimination capability to the TSR-based method for capturing stereo geometry and understanding hierarchical structure relationships of protein receptor family
Molecular dynamics studies show solvation structure of type III antifreeze protein is disrupted at low pH
Exploring casual effects and shared molecular mechanism between psoriasis and liver cancer through Mendelian randomization and comprehensive bioinformatic analyses
Identification of angiogenesis-related subtypes and risk models for predicting the prognosis of gastric cancer patients
Calculator algorithms (AESHK) for interconverting Arrhenius A and E to DeltaH and DeltaS and for calculating interpolated rate constants
Computational Evidence of Complexes in Structural Models of Melts Deriving From Neutron Diffraction Data
Clustering based drug-drug interaction networks for possible repositioning of drugs against EGFR mutations: Clustering based DDI networks for EGFR mutations
Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA calculation
Research hotspots and trend analysis of motor dysfunction in children with autism spectrum disorder based on CiteSpace
In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations
The role of the arginine residue in site RC for the analgesic activity of the recombinant Chinese scorpion Buthus martensii Karsch, BmK AGP-SYPU1
Why substrate depletion has apparent first-order kinetics in enzymatic digestion
Application of Novel Atom-type AI Topological Indices to QSPR Studies of Alkanes
Microcomputer manipulation and graphic display of molecular structures-Ii. File structure and maintenance
Characterizing the protonation states of the catalytic residues in apo and substrate-bound human T-cell leukemia virus type 1 protease
Aggregation mechanism investigation of the GIFQINS cross-beta amyloid fibril
Exploring antiviral potency of N -1 substituted pyrimidines against HIV-1 and other DNA/RNA viruses: Design, synthesis, characterization, ADMET analysis, docking, molecular dynamics and biological activity
Atom counting method for determining elemental composition of viruses and its applications in biothermodynamics and environmental science
In silico analysis of EST and genomic sequences allowed the prediction of cis-regulatory elements for Entamoeba histolytica mRNA polyadenylation
Structural information content of networks: Graph entropy based on local vertex functionals
Phosphorylation at the D56 residue of MtrA in Mycobacterium tuberculosis enhances its DNA binding affinity by modulating inter-domain interaction
Computational modeling of anti-VEGFA drug interactions with VEGF-A: Insights into therapeutic strategies for neovascular AMD
Which Craft Is Best in Bioinformatics?
Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies
Damping of Crank-Nicolson error oscillations
Predicting interspecies transmission of avian influenza virus based on wavelet packet decomposition
Cluster-C, an algorithm for the large-scale clustering of protein sequences based on the extraction of maximal cliques
Evolution of camel CYP2E1 and its associated power of binding toxic industrial chemicals and drugs
Selective ATP competitive leads of CDK4: Discovery by 3D-QSAR pharmacophore mapping and molecular docking approach
An Object-oriented Approach to the Calculation of the Inverse Kinetic Energy Matrix
Insights from computational studies about structural determinants of steroidal inhibitors in 5-alpha-reductase type II
Molecular insight for the role of key residues of calreticulin in its binding activities: A computational study
Design and synthesis of novel xanthone-thiazole hybrid derivatives as potent anti-inflammatory agent
A small laboratory data system
Identification of hub genes as potential diagnostic biomarkers for cervical cancer: A bioinformatic approach
Gates Towards Evolutionary Large-scale Optimization: A Software-oriented Approach to Genetic Algorithms - I. General Perspective
Parameter sensitivity analysis of stochastic models: Application to catalytic reaction networks
In silico and in vitro identification of candidate SIRT1 activators from Indonesian medicinal plants compounds database
Editors' note concerning an EST analysis pipeline by Zhu et al. (2006)
A novel hybrid deep learning model using MEResNext for autism spectrum disorder detection
Computation of direct and inverse mutations with the SEGM web server (Stochastic Evolution of Genetic Motifs): An application to splice sites of human genome introns
Nalidixic acid inhibits the aggregation of HSA: Utilizing the molecular simulations to uncover the detailed insights
Whole Genome Protein Domain Analysis using a New Method for Domain Clustering
NPI, a Code for EXAFS Data Analysis
Borrowing information from relevant microarray studies for sample classification using weighted partial least squares
Multiple ligand simultaneous docking (MLSD): A novel approach to study the effect of inhibitors on substrate binding to PPO
Evaluation of the effect of the chiral centers of Taxol on binding to β-tubulin: A docking and molecular dynamics simulation study
Homology modeling and molecular dynamic simulation of UDP-N-acetylmuramoyl-l-alanine-d-glutamate ligase (MurD) from Mycobacterium tuberculosis H37Rv using in silico approach
In-silico analysis of cucumber ( Cucumis sativus L.) Genome for WRKY transcription factors and cis -acting elements
Exploring enzyme inhibition profiles of novel halogenated chalcone derivatives on some metabolic enzymes: Synthesis, characterization and molecular modeling studies
Potential Achilles heels of SARS-CoV-2 are best displayed by the base order-dependent component of RNA folding energy
Universal Basis Sets for Low-lying Excited States of Some Positive and Negative Ions
microRNAs in Macrobrachium olfersii embryos: Identification, their biogenesis components and potential targets
A systems biology approach to identify the key targets of curcumin and capsaicin that downregulate pro-inflammatory pathways in human monocytes
In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies
Cross vision transformer with enhanced Growth Optimizer for breast cancer detection in IoMT environment
Bio-molecular Shapes and Algebraic Structures
An expert system for selecting liquid chromatographic separation methods
The Kinetic Evolutionary Modeling of Complex Systems of Chemical Reactions
Dynamic data storage for theoretical chemistry programs
Numerical Study of Concentration Fluctuations and Stirring Effects in a Batch Reactor
Determination of helix orientations in proteins
Investigating dysregulated pathways in Staphylococcus aureus (SA) exposed macrophages based on pathway interaction network
Factor analysis using column cross-validation
Dynamic conformational ensembles regulate casein kinase-1 isoforms: Insights from molecular dynamics and molecular docking studies
A hierarchic collision detection algorithm for simple Brownian dynamics
Vector Optimization of Amber 3.0On the NEC SX-2/400Supercomputer
Theory of nematic liquid crystals
Metabolic networks classification and knowledge discovery by information granulation
Use of Charge Sensitivity Analysis in Testing Adequacy of Cluster Representations of Catalytic Active Sites
Ab-initio prediction and reliability of protein structural genomics by PROPAINOR algorithm
An Algorithm for the Calculation of the Hyper-Wiener Index of Benzenoid Hydrocarbons
One More Macropackage for Typesetting Structural Formulae with LaTeX
Network analysis based on low-rank method for mining information on integrated data of multi-cancers
The Study on Automorphism Group of ESESOC
De novo design based identification of potential HIV-1 integrase inhibitors: A pharmacoinformatics study
Protein Folds and Functional Similarity; the Greek Key/immunoglobulin Fold
Interaction of Ia and IIa Group Cations with the Guanine Site in Cytosine-guanine Nucleic Acid Base Pair: An Ab Initio Hartree Fock Study in the Absence of Basis Set Superposition Error
Discovery of newer 1,3,4-Oxadiazole clubbed Isoindoline-1,3-dione derivatives as potential anticancer agents: Design, machine learning, synthesis, molecular docking, ADMET, DFT and MD simulation
In silico analysis and characterization of medicinal mushroom cystathionine beta-synthase as an angiotensin converting enzyme (ACE) inhibitory protein
DeepAdd: Protein function prediction from k-mer embedding and additional features
In silico drug repositioning of FDA-approved drugs to predict new inhibitors for alpha-synuclein aggregation
A computational investigation of monolayer HB: Effective NH3 gas sensor with highly sensor response
2-Furoic piperazide derivatives as promising drug candidates of type 2 diabetes and Alzheimer's diseases: In vitro and in silico studies
Finite difference method of simulation of non-steady-state ion transfer in electrochemical systems with allowance for migration
DeepHFFT-m7G: A dual-channel self-attention and hybrid feature fusion framework for RNA m7G modification identification
Bias of Purine Stretches in Sequenced Chromosomes
A comparison of classifiers for predicting the class color of fluorescent proteins
Identification of related gene/protein names based on an HMM of name variations
A system architecture for parallel analysis of flux-balanced metabolic pathways
Knowledge graph applications and multi-relation learning for drug repurposing: A scoping review
Impact of calcium ions on the structural and dynamic properties of heparin oligosaccharides by computational analysis
Perturbations of pathway co-expression network identify a core network in metastatic breast cancer
Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology : By P. Valko and S. Vajda, Elsevier, Amsterdam, 1989. ISBN 0-444-87270-1, 318 pp. + index contents
Computational Molecular Biology: An Algorithmic Approach: Pavel A. Pevzner, the MIT Press, Cambridge, MA, August 2000, ISBN 0262161974, US $44.95, Hard Cover Approx. 320Pages
A low cost system for the graphical display of space-filling models of proteins
A Variational-numerical Method to Solve the One-dimensional Wave Equation for an Arbitrary Potential
HPLC-DAD profiles and pharmacological insights of Onobrychis argyrea subsp isaurica extracts
Drug-target network and polypharmacology studies of a Traditional Chinese Medicine for type II diabetes mellitus
Acquisition, Processing, and Presentation of 3-D Chromatovoltammographic Data Using an IBM PS/2and Par Model 273Potentiostat
A multi-perspective deep learning framework for enhancer characterization and identification
Pathway cross-talk network analysis identifies critical pathways in neonatal sepsis
Analysis of residuals from multidimensional model fitting
V4ITD: A portable and efficient FORTRAN implementation of the 4IT algorithm using virtual memory and an external storage device
Analyzing functional similarity of protein sequences with discrete wavelet transform
A core-based monitor system for the HP-2100 series computers
Regulation of oxytocin receptor by zinc coumarin derivatives: a mechanistic approach to alleviate anxiety and enhance folliculogenesis in letrozole-induced PCOS in zebrafish model
On "A comment on 'Prediction of protein structural classes by a new measure of information discrepancy"'
Oscillations of Hes7 caused by negative autoregulation and ubiquitination
An Introduction to Laboratory Automation: By Victor Cerda and Guillermo Ramis. Wiley Interscience, New York (1990). ISBN 0-471-61818-7, 306pp
In silico and in vitro screening of small molecule Inhibitors against SYT-SSX1 fusion protein in synovial sarcoma
Integrating network pharmacology and multidimensional bioinformatics: Mechanistic exploration of six food and medicine homology plants in coronary heart disease therapy
Water-mediated interactions in the CRP-cAMP-DNA complex: Does water mediate sequence-specific binding at the DNA primary-kink site?
FunCat functional inference with belief propagation and feature integration
Identification of putative and potential cross-reactive chickpea (Cicer arietinum) allergens through an in silico approach
The role of the transient receptor potential melastatin5 (TRPM5) channels in the pancreatic β-cell electrical activity: A computational modeling study
Interactive Maximal Common 3D Substructure Searching with the Combined SDM/RMS Algorithm
A systematic framework enhancing molecular screening efficiency in drug discovery via scaffold-driven fuzzy similarity and adaptive spectral clustering
Computer education of chemists: Edited by Peter Lykos, John Wiley & Sons
Incorporating post translational modification information for enhancing the predictive performance of membrane transport proteins
AI-powered literature mining reveals the therapeutic significance of GLP-1 receptor: Simulation of natural agonist candidates based on molecular dynamics
In vitro-in silico pharmacology and chemistry of Stercularin, isolated from Sterculia diversifolia
Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors