yusuke1997/dblp-id-title huggingface dataset:
Expression profiles in the progression of ductal carcinoma in the breast
Discovery of perturbation gene targets via free text metadata mining in Gene Expression Omnibus
Relationship between global structural parameters and Enzyme Commission hierarchy: Implications for function prediction
Anti-haemostatic compounds from the vampire snail Cumia reticulata : Molecular cloning and in-silico structure-function analysis
A computational analysis of molecular evolution for virulence genes of zoonotic novel coronavirus (COVID-19)
Interactive FORTRAN 77, a hands-on approach : Edited by I. D. Chivers and M. W. Clark, Ellis Horwood Limited
Calculation of NMR spectra of substituted benzenes using a microcomputer
Computational approach for identification, characterization, three-dimensional structure modelling and machine learning-based thermostability prediction of xylanases from the genome of Aspergillus fumigatus
Nonlinear optimization 1981 : Edited by M.J.D. Powell, Academic Press, London (1982), ISBN: 0-12-563860-4
The interaction of methotrexate with the human C5a and its potential therapeutic implications
Application of a novel graph-theoretic folding degree index to the study of steroid-DB3 antibody binding affinity
Similarity and Clustering in Chemical Information Systems : By Peter Willett, (Research Studies Press Ltd), Letchworth, Hertfordshire, England, 1987. ISBN 0-471-91463-0, 0-86380-050-5, 254 pages plus index and contents
Evaluating the effect of BDNF Val66Met polymorphism on complex formation with HAP1 and Sortilin1 via structural modeling
Optimization of Parameters of Nonbonded Interactions in a Spectroscopically Determined Force Field
Design, synthesis, molecular dynamics simulation, MM/GBSA studies and kinesin spindle protein inhibitory evaluation of some 4-aminoquinoline hybrids
In-silico approach of identifying novel therapeutic targets against Yersinia pestis using pan and subtractive genomic analysis
Thermoluminescence of M2B5O9X: Eu2+ and Its Kinetic Analysis
Integrating pharmacophore mapping, virtual screening, density functional theory, molecular simulation towards the discovery of novel apolipoprotein (apoE ε4) inhibitors
In silico-in vitro discovery of untargeted kinase-inhibitor interactions from kinase-targeted therapies: A case study on the cancer MAPK signaling pathway
Viewing the energy optimization of chemical models with computer animation
Differentially expressed genes selection via Laplacian regularized low-rank representation method
Differentiating stable and unstable protein using convolution neural network and molecular dynamics simulations
Taylor-dingo optimized RP-net for segmentation toward Alzheimer's disease detection and classification using deep learning
Using the Reactome Graph Database to generate pathway fingerprints for cancer-related genes, and using the fingerprints to gain insights into cancer, comorbidity, and cancer gene networks
Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides
Bioinformatic Analysis and in Vitro Validation of Let-7b and Let-7c in Breast Cancer
Evolutionary Dynamics of Mammalian MRNA Untranslated Regions by Comparative Analysis of Orthologous Human, Artiodactyl and Rodent Gene Pairs
A semi-supervised learning approach for RNA secondary structure prediction
A systematic review on deep learning based brain tumor segmentation and detection using MRI: Past insights, present techniques and future trends
Differentially expressed proteins in the prefrontal cortex of individuals with alcohol use disorder: a multi-level biological network analysis
Mutation in Eth A protein of Mycobacterium tuberculosis conferred drug tolerance against enthinoamide in Mycobacterium smegmatis mc 2 155
Semantically predicting protein functions based on protein functional connectivity
Progress in modelling and simulation: Edited by Francois E. Cellier, Academic Press, London, 1982
NSAMD: A new approach to discover structured contiguous substrings in sequence datasets using Next-Symbol-Array
Dynamical analysis of a fractional Maize Streak Disease model with enhanced predictive capabilities
NoisyGOA: Noisy GO annotations prediction using taxonomic and semantic similarity
Discovery of novel 6-(piperidin-1-ylsulfonyl)-2H-chromenes targeting α-glucosidase, α-amylase, and PPAR-γ: Design, synthesis, virtual screening, and anti-diabetic activity for type 2 diabetes mellitus
In silico analysis of mycobacteriophage Che12 genome: Characterization of genes required to lysogenise Mycobacterium tuberculosis
Effective Fragment Potentials and the Enzyme Active Site
Classification and functional analyses of putative virulence factors of Mycobacterium tuberculosis : A combined sequence and structure based study
RDDL: A systematic ensemble pipeline tool that streamlines balancing training schemes to reduce the effects of data imbalance in rare-disease-related deep-learning applications
Hybrid particle swarm optimization and tabu search approach for selecting genes for tumor classification using gene expression data
Identification of novel human USP2 inhibitor and its putative role in treatment of COVID-19 by inhibiting SARS-CoV-2 papain-like (PLpro) protease
Aspects of FT-ICR software - II : Reduction of spectral peakheight errors by time-domain weighting
Analyzing the oxidation of graphite using a microcomputer
Ancestral population genomics using coalescence hidden Markov models and heuristic optimisation algorithms
Systematic Enumeration of Two-dimensional Layered Aluminophosphates with [Al3P4O16]3- Stoichiometry
The Homeodomain: An Ancient Evolutionary Motif in Animals and Plants
The intrinsic dynamics of Cse1p and Xpot elucidated by coarse-grained models
Sequence- and structure-based bioinformatic screening for potential Theileria parva transport-related proteins
Amino acid sequence-based IDR classification using ensemble machine learning and quantum neural networks
Novel Triazole Thiole ligand and some of its metal chelates: Synthesis, structure charactertization, thermal behavior in comparison withcomputational caculations andbiological activities
PECC: Correcting contigs based on paired-end read distribution
An assessment of crucial structural contributors of HDAC6 inhibitors through fragment-based non-linear pattern recognition and molecular dynamics simulation approaches
On selecting mRNA isoform features for profiling prostate cancer
SPAC: Identification of Polypeptides using Their Amino-acid Composition
Chemical Environment Code and Measure of Molecular Similarity
GEHGAN: CircRNA-disease association prediction via graph embedding and heterogeneous graph attention network
Substituted naphthoxy-phthalonitrile derivatives: Synthesis, substituent effects, DFT, TD-DFT Calculations, antimicrobial properties and DNA interaction studies
Computational study of new 1, 2, 3-triazole derivative of lithocholic acid: Structural aspects, non-linear optical properties and molecular docking studies as potential PTP 1B enzyme inhibitor
The Wnt pathway can stabilize hybrid phenotypes in the epithelial-mesenchymal transition: A logical modeling approach
Topics in Current Chemistry 166: Computer Chemistry
Cadira: An Object-oriented Platform for Modelling Molecules and Analyzing Simulzations
Unveiling key hub genes in E. coli biofilm formation: An in silico approach integrating differential gene expression, biosurfactant targeting, MD simulation and MM-PBSA free energy calculations
Lateral gene transfer in phylogeny of azoreductase enzyme
Investigating long range correlation in DNA sequences using significance tests of conditional mutual information
Intelligent system based on data mining techniques for prediction of preterm birth for women with cervical cerclage
IdealKnock: A framework for efficiently identifying knockout strategies leading to targeted overproduction
Computational Methods in the Chemical Sciences : By A. F. Carley and P. H. Morgan, Ellis Horwood, Chichester, U.K., 1989. ISBN 0-85312-746-8, 335 pp. including index and contents
N -glycosylation reinforces interaction of immune checkpoint TIM-3 with a small molecule ligand
Distribution of putative xenogeneic silencers in prokaryote genomes
A Poisson-based adaptive affinity propagation clustering for SAGE data
A multilevel approach for screening natural compounds as an antiviral agent for COVID-19
Gene-expression profile analysis to disclose diagnostics and therapeutics biomarkers for thyroid carcinoma
Calculation of the Effective Charge of Crystals and Its Volume Dependence
Identification of novel anti cancer agents by applying insilico methods for inhibition of TSPO protein
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na + channels: AM1/DFT electronic structure investigations and QSAR studies
Network pharmacology-based approach of novel traditional Chinese medicine formula for treatment of acute skin inflammation in silico
A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth
Spectrum of rare and common mitochondrial DNA variations from 1029 whole genomes of self-declared healthy individuals from India
Applicability of Commonly Used Atom-atom Type Potential Energy Functions in Structural Analysis of Nucleic Acids. the Role of Electrostatic Interactions
Integrative machine learning and bioinformatics analysis unveil key genes for precise glioma classification and prognosis evaluation
Calculation of molecular inertial moments in an infrared data station
Study of early stages of amyloid Aβ 13-23 formation using molecular dynamics simulation in implicit environments
Predicting radiation-acute esophagitis via machine learning algorithms
Consistent Integration of Non-reliable Heterogeneous Information Resources Applied to the Annotation of Transmembrane Proteins
A molecular docking model of SARS-CoV S1 protein in complex with its receptor, human ACE2
Clinical significance of transcription factor RUNX2 in lung adenocarcinoma and its latent transcriptional regulating mechanism
Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses
Derivation of an artificial gene to improve classification accuracy upon gene selection
Interactive modelling of enzyme-inhibitor complexes at merck macromolecular modeling graphics facility
Exploring the binding dynamics of covalent inhibitors within active site of PLpro in SARS-CoV-2
Influence of functional moiety in lupane-type triterpenoids in BACE1 inhibition
A virtual screening study of the acetylcholine binding protein using a relaxed-complex approach
Singular value thresholding two-stage matrix completion for drug sensitivity discovery
A combined systems and structural modeling approach repositions antibiotics for Mycoplasma genitalium
A systems approach to pigmentation control by ascorbic acid esterified with coconut oil-derived medium-chain fatty acids: Investigated via network pharmacology, molecular dynamics, elastic network and Markov state models
GAME: A simple and efficient whole genome alignment method using maximal exact match filtering
THPep: A machine learning-based approach for predicting tumor homing peptides
In silico and in vitro studies of thiosemicarbazone-indole hybrid compounds as potent α-glycosidase inhibitors
Identification of novel influenza virus H3N2 nucleoprotein inhibitors using most promising epicatechin derivatives
A general procedure for transformation of abstract factor solution to real one in presence of linear constraints. An application for chemical component analysis from NMR data
Dynamic characterization of HLA-B*44 Alleles: A comparative molecular dynamics simulation study
The ambush hypothesis at the whole-organism level: Off frame, 'hidden' stops in vertebrate mitochondrial genes increase developmental stability
A comprehensive analysis of optimizers in message passing neural networks for molecular property prediction task
newDNA-Prot: Prediction of DNA-binding proteins by employing support vector machine and a comprehensive sequence representation
A kinetic Monte Carlo simulation study of inositol 1, 4, 5-trisphosphate receptor (IP3R) calcium release channel
Docking assay of small molecule antivirals to p7 of HCV
Ring Perception in Organic Structures: a New Algorithm for Finding SSSR
Deciphering Arabidopsis Thaliana Gene Neighborhoods Through Bibliographic Co-citations
Assessing the similarity of ligand binding conformations with the Contact Mode Score
Small-group originating model: Optimized individual-level GWAS simulation featured by SLiM and using open-access data
Planning biosynthetic pathways of target molecules based on metabolic reaction prediction and AND-OR tree search
Gastric cancer in proximal site exerts poorer survival outcome with divergent genetic features than distal site
Deciphering synergistic interactions between Curcumin, Piperine, and milk proteins using accurate theoretical methods
Fantasia - A program for target transformation factor analysis to apportion sources in environmental samples
Extra precision docking, free energy calculation and molecular dynamics studies on glutamic acid derivatives as MurD inhibitors
Searching for Genomic Organizational Motifs: Explorations of the Escherichia Coli Chromosome
Machine learning approaches for predicting craniofacial anomalies with graph neural networks
Effects of toxin peptides PepA1 and PepA2 on human red blood cell membrane model: A molecular dynamics study
The challenge of annotating protein sequences: The tale of eight domains of unknown function in Pfam
Exploring vulnerable building blocks in protein-protein interaction networks of breast tumor and adjacent normal tissues
A multi-level model accounting for the effects of JAK2-STAT5 signal modulation in erythropoiesis
DMNAG: Prediction of disease-metabolite associations based on Neighborhood Aggregation Graph Transformer
Assessing a multiple QTL search using the variance component model
miRNA and tropism of human parvovirus B19
Fertilizer prediction using serial exponential newton meta-heuristic algorithm-based convolutional neural network in IoT-based WSNs
Design, synthesis and molecular modeling studies of few chalcone analogues of benzimidazole for epidermal growth factor receptor inhibitor in search of useful anticancer agent
A Computer-controlled Nanosecond Laser System
SGTB: A graph representation learning model combining transformer and BERT for optimizing gene expression analysis in spatial transcriptomics data
MSAID: multiple sequence alignment based on a measure of information discrepancy
Genome-wide association mapping of bakanae disease resistance in rice
The Computation of RKR Potential Energy Curves of Diatomic Molecules Using Mathematica
Dynamics of p53 and Wnt cross talk
Ligand-based prediction of anti-bacterial compounds: Overcoming class imbalance in molecular data
A new protein graph model for function prediction
The aspartate aminotransferase-like domain of Firmicutes MocR transcriptional regulators
A clustering algorithm based on two distance functions for MEC model
Kinetic flux vector splitting scheme for solving non-reactive multi-component flows
Identification of novel human renin inhibitors through a combined approach of pharmacophore modelling, molecular DFT analysis and in silico screening
Identification of effective DNA barcodes for Triticum plants through chloroplast genome-wide analysis
Quantum Dynamics of Large Polyatomic Systems Using Classical Separable Potentials: The Computational Implementation
Gene expression profiling in Venous thromboembolism: Insights from publicly available datasets
The use of a small computer with a basic interpreter as an aid to Hückel calculations on conjugated systems
Novel features for identifying A-minors in three-dimensional RNA molecules
Implementation of a three-dimensional presentation of F(x, y) that allows selection of effective viewpoints and elimination of hidden lines
Geometric Enclosures: A New Notation for Chemical Symbols
Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr 3+ , Fe 3+ , and Cu 2+ chelates
Zoonoticus: A machine learning model for genomic prediction of zoonotic bacterial strains using virulence, resistance, and mobile genetic elements
Protein function prediction using functional inter-relationship
Parallelization of a molecular dynamics non-bonded force algorithm for MIMD architecture
A Program for Calculation and Graphic Representation of Conditional Constants - I. Complex Formation Constants
Mutually exclusive binding of APPL PH to BAR domain and Reptin regulates β-catenin dependent transcriptional events
MicroRNA networks linked with BRCA1/2, PTEN, and common genes for Alzheimer's disease and breast cancer share highly enriched pathways that may unravel targets for the AD/BC comorbidity treatment
A Computer Program for the Deficiency Zero and Deficiency One Theorems
FusPB-ESM2: Fusion model of ProtBERT and ESM-2 for cell-penetrating peptide prediction
mCNN-GenEfflux: enhanced predicting Efflux protein and their super families by using generative proteins combined with multiple windows convolution neural networks
Software Note: OPTKIN - Mechanistic Modeling By Kinetic and Thermodynamic Parameter Optimization
Predicting the efficiency of UAG translational stop signal through studies of physicochemical properties of its composite mono- and dinucleotides
A Numerov-type Method for Computing Eigenvalues and Resonances of the Radial Schrödinger Equation
Dynamics of infectious disease mathematical model through unsupervised stochastic neural network paradigm
Identification and analysis of mammalian KLK6 orthologue genes for prediction of physiological substrates
Genome-wide exploration: Evolution, structural characterization, molecular docking, molecular dynamics simulation and expression analysis of sugar transporter (ST) gene family in potato (Solanum tuberosum)
Physicochemical property based computational scheme for classifying DNA sequence elements of Saccharomyces cerevisiae
Conversion of Ab-initio Force Fields and Structures to Molecular Mechanics Energy Functions
A critical address to advancements and challenges in computational strategies for structural prediction of protein in recent past
Automatic hierarchy classification in venation networks using directional morphological filtering for hierarchical structure traits extraction
Ligand-binding prediction in the resistance-nodulation-cell division (RND) proteins
Machine learning driven identification of therapeutic phytochemicals targeting Hepatocellular carcinoma
Computer-assisted prediction for industrial organic reactions based on a semi-formal approach
Integrated consensus genetic map and genomic scaffold re-ordering of oil palm ( Elaeis guineensis ) genome
Bayesian colocalization of GWAS and eQTL signals reveals cell type-specific genes and regulatory variants for susceptibility to subtypes of ischemic stroke
Design, synthesis and in silico study of pyridine based 1, 3, 4-oxadiazole embedded hydrazinecarbothioamide derivatives as potent anti-tubercular agent
Ensembling machine learning models to boost molecular affinity prediction
Genome Compartimentation by a Hybrid Chromosome Model (HM). Application to Saccharomyces Cerevisae Subtelomeres
Some steps toward a central theory of ecosystem dynamics
Some Useful Statistical Properties of Position-weight Matrices
Program for Orientating Crystal Surfaces
Exploring allosteric hits of the NS2B-NS3 protease of DENV2 by structure-guided screening
Recent improvements to fantasia, a target transformation factor analysis program
Ribosome occupancy and miRNA-mediated silencing of upregulated genes in attention deficit hyperactivity disorder
Structural Descriptors in Organic Chemistry - New Topological Parameter Based on Electrotopological State of Graph Vertices
Development of feline infectious peritonitis diagnosis system by using CatBoost algorithm
Pre-training molecular representation model with spatial geometry for property prediction
Evaluating the Effectiveness of Sequence Analysis Algorithms Using Measures of Relevant Information
Phylogenetic distribution of DNA-binding transcription factors in bacteria and archaea
Design, synthesis, and computational evaluation of ester prodrugs of isoguvacine as potential antiseizure medications
Defining the axis of a helix
Kinetic and Computer Modelling of Epoxy Resin Cure
VHQRII: An accurate, modular and fast diagonalization routine for vector processors
Chemico-biological interaction unraveled the potential mechanistic pathway of Ixeridium dentatum compounds against atopic dermatitis
Statistical correlation of molecular structure with boiling points of N-heterocyclic compounds: Multiple linear regression analysis
Global energy minimization of alanine dipeptide via barrier function methods
Silencing lung cancer genes using miRNAs identified by 7mer-seed matching
Synthesis, spectroscopic and computational studies of 2-(thiophen-2-yl)-2, 3-dihydro-1H-perimidine: An enzymes inhibition study
Efficient dimensional and computational reduction of lactate dehydrogenase (LDH) system by integrating QSSA, CSP, fast-slow dynamics and visualization: A framework using MATLAB SimBiology and Simulink
Integrated structure-guided computational design of novel substituted quinolizin-4-ones as Plasmodium falciparum dihydroorotate dehydrogenase ( Pf DHODH) inhibitors
Structure, conformation and NMR studies on 1, 2-dioxane and halogen substituted 1, 2-dioxane molecules
Automatic curve-fitting-l. Test methods
Vibe: A Virtual Biomolecular Environment for Interactive Molecular Modeling
Computer-aided enumeration and generation of the Kekulé structures in conjugated hydrocarbons
Thermal Expansion and Third Order Elastic Constants of FCC Metals
Quantum Chemical Modeling (DFT) of Active Species on the V-W-O Catalyst Surface in Various Redox Conditions
Research on a novel gene sequence prediction and homomorphic encryption method based on Mamba-VMD
A Streamlined Family Photochemistry Module Reproduces Major Nonlinearities in the Global Tropospheric Ozone System
Software Note: Using probe secondary structure information to enhance Affymetrix GeneChip background estimates
PTreeRec: Phylogenetic Tree Reconstruction based on genome BLAST distance
Exploring potential molecular targets and therapeutic efficacy of beauvericin in triple-negative breast cancer cells
Aspects of FT-ICR software - I : An efficient adaptive matched filter for fast transient signals
An assembling strategy for DNA cages with minimum strands
Deciphering the catalytic amino acid residues of l-2-haloacid dehalogenase (DehL) from Rhizobium sp. RC1: An in silico analysis
In silico toxicity profiling of natural product compound libraries from African flora with anti-malarial and anti-HIV properties
Sequence comparison and environmental adaptation of a bacterial endonuclease
On the Solution of Mixed-integer Nonlinear Programming Models for Computer Aided Molecular Design
A central partition of molecular conformational space: I. Basic structures
Identification of novel inhibitor against endonuclease subunit of Influenza pH1N1 polymerase: A combined molecular docking, molecular dynamics, MMPBSA, QMMM and ADME studies to combat influenza A viruses
A metagenome-wide association study of gut microbiome in patients with AMD, ASD, RA, T2D & VKH diseases
Simulating the Monty Hall problem in a DNA sequencing machine
ETENLNC: An end to end lncRNA identification and analysis framework to facilitate construction of known and novel lncRNA regulatory networks
Geometrical bounding of data space and nonlinear classification of chemical data using MPGA algorithm
Development of KiBank, a database supporting structure-based drug design
Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors
2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives
Design and computational characterization of arginine-functionalized ZIF-8 as a pH-responsive oral insulin carrier
A Computer Program for the Simulation of Boxcar Integrator, Averager System in Luminescence Decay Kinetic Experiments