yusuke1997/dblp-id-title huggingface dataset:
Effect of pH and ligand charge state on BACE-1 fragment docking performance
A virtual library of constrained cyclic tetrapeptides that mimics all four side-chain orientations for over half the reverse turns in the protein data bank
Anti-malarial, cytotoxicity and molecular docking studies of quinolinyl chalcones as potential anti-malarial agent
Quantum probability ranking principle for ligand-based virtual screening
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
The consequences of translational and rotational entropy lost by small molecules on binding to proteins
Extended electron distributions applied to the molecular mechanics of some intermolecular interactions
Modelling the Interaction of Catecholamines with the α 1A Adrenoceptor Towards a Ligand-induced Receptor Structure
Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose
Scaffold mining of kinase hinge binders in crystal structure database
Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes
TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimers
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA
New atom-type-based AI topological indices: Application to QSPR studies of aldehydes and ketones
Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations
The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP
Predicting sequences and structures of MHC-binding peptides: a computational combinatorial approach
Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics
Identification of common inhibitors of wild-type and T315I mutant of BCR-ABL through the parallel structure-based virtual screening
The molecular mechanism studies of chirality effect of PHA-739358 on Aurora kinase A by molecular dynamics simulation and free energy calculations
Editorial special issue on "Quantum Mechanics in Industry"
Evaluation and application of multiple scoring functions for a virtual screening experiment
In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors
Interaction of clozapine and its nitrenium ion with rat D2 dopamine receptors: in vitro binding and computational study
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
Practical computational toolkits for dendrimers and dendrons structure design
Cannabinoid CB1 receptor recognition of endocannabinoids via the lipid bilayer: molecular dynamics simulations of CB1 transmembrane helix 6 and anandamide in a phospholipid bilayer
Current trends in lead discovery: Are we looking for the appropriate properties?
Side chain flexibility and the pore dimensions in the GABAA receptor
Ligand-based approaches to activity prediction for the early stage of structure-activity-relationship progression
Functional concerted motions in the bovine serum retinol-binding protein
Towards a converged strategy for including microsolvation in reaction mechanism calculations
Some findings relevant to the mechanistic interpretation in the case of predictive models for carcinogenicity based on the counter propagation artificial neural network
Structure-activity analysis of fluorinated 1- N -arylamino-1-arylmethane-phosphonic acid esters as inhibitors of the NADH: ubiquinone oxidoreductase (complex I)
Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface
Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA
Estimation of active conformations of drugs by a new molecular superposing procedure
Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods
Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines
Performing solvation free energy calculations in LAMMPS using the decoupling approach
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
Proteus: a random forest classifier to predict disorder-to-order transitioning binding regions in intrinsically disordered proteins
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening
HINT: A new method of empirical hydrophobic field calculation for CoMFA
In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer's disease treatment
A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists
MOPAC: A semiempirical molecular orbital program
Modelling of adrenoceptor ligand targets based on novel medium- or macro-sized fused nitrogen heterocyclic systems
Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data
MOOCers and shakers and chemistry course takers
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
Molecular modeling study of the differential ligand-receptor interaction at the µ, delta and kappa opioid receptors
Pharmacophore-based virtual screening, biological evaluation and binding mode analysis of a novel protease-activated receptor 2 antagonist
Theoretical studies on the interaction of partial agonists with the 5-HT 2A receptor
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field
Virtual fragment screening: exploration of MM-PBSA re-scoring
Influence of feature rankers in the construction of molecular activity prediction models
Exploring the free-energy landscape of carbohydrate-protein complexes: development and validation of scoring functions considering the binding-site topology
Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities
Molecular modeling and dynamics of neuropeptide Y
The impact of data integrity on decision making in early lead discovery
N-imidazopyridine derivatives of noscapine as potent tubulin-binding anticancer agents: chemical synthesis and cellular evaluation
Conformational studies of immunodominant myelin basic protein 1-11 analogues using NMR and molecular modeling
How to acquire new biological activities in old compounds by computer prediction
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study
ProIn-Fuse: improved and robust prediction of proinflammatory peptides by fusing of multiple feature representations
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules
Facet diagrams for quantum similarity data
Force-field parametrization and molecular dynamics simulations of p-menthan-3, 9-diols: a family of amphiphilic compounds derived from terpenoids
Identification of tissue-specific targeting peptide
QSAR and conformational analysis of the antiinflammatory agent amfenac and analogues
QSAR without arbitrary descriptors: the electron-conformational method
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach
Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insights
Computational Identification and Illustrative Standard for Representation of Unimolecular G-Quadruplex Secondary Structures (CIIS-GQ)
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
Computational insights into the molecular mechanisms of differentiated allosteric modulation at the mu opioid receptor by structurally similar bitopic modulators
Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships
Conformational analysis of macrocycles: comparing general and specialized methods
Structural-dynamical investigation of the ZnuA histidine-rich loop: involvement in zinc management and transport
Highly conformationally constrained halogenated 6-spiroepoxypenicillins as probes for the bioactive side-chain conformation of benzylpenicillin
Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4
Systematic computational identification of promiscuity cliff pathways formed by inhibitors of the human kinome
MutiDTAGen: fusion framework of perceptual new drug generation and drug-target affinity prediction through multi-scale feature extraction
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations
A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies
Fitting and handling dose response data
Turán-Type Results for Complete h-Partite Graphs in Comparability and Incomparability Graphs
Algebraic Aspects of Relatively Pseudocomplemented Posets
Connectivity Properties of Factorization Posets in Generated Groups
Basic Interval Orders
Positive Derivations on Archimedean Almost f -Rings
Planar Posets, Dimension, Breadth and the Number of Minimal Elements
Gluing Residuated Lattices
Notes on Sharp and Principal Elements in Effect Algebras
Ramsey Numbers for Partially-Ordered Sets
Lattice Congruences of the Weak Order
The Tukey Order and Subsets of ω 1
Generalized Forbidden Subposet Problems
Wonderful Models for Generalized Dowling Arrangements
Maximum Distance Between Slater Orders and Copeland Orders of Tournaments
Tensor Product of Dimension Effect Algebras
On Contextuality and Unsharp Quantum Logic
Inflation of Finite Lattices Along All-or-nothing Sets
Homotopies and the Universal Fixed Point Property
A Total Order in (0, 1] Defined Through a 'Next' Operator
On the Automorphism Group of the Substructure Ordering of Finite Directed Graphs
Partitioning Posets
Varieties of Regular Pseudocomplemented de Morgan Algebras
Separations of Sets
The Fixed Vertex Property for Graphs
Applications of Order Trees in Infinite Graphs
Rainbow Ramsey Problems for the Boolean Lattice
The Complexity of Embedding Orders into Small Products of Chains
Cofinalities of Linear Orders
Computation of the Ordinal of Braids
The (λ, κ)-Freese-Nation Property for Boolean Algebras and Compacta
Unit and Proper Tube Orders
A Generalization of Strassen's Theorem on Preordered Semirings
Congruences and Ideals of Effect Algebras
On the Lattice of Antichains of Finite Intervals
On Nontrivial Weak Dicomplementations and the Lattice Congruences that Preserve Them
Almost Connected Orders
Nearlattices with an Overriding Operation
One Hundred Twenty-Seven Subsemilattices and Planarity
Special Elements in the Lattice of Overcommutative Semigroup Varieties Revisited
Relations and Radicals in Abstract Lattices and in Lattices of Subspaces of Banach Spaces and of Ideals of Banach Algebras. Amitsur's Theory Revisited
On Optimal Representatives of Finite Coloured Linear Orders
Hypomorphic Sperner Systems and Non-Reconstructible Functions
Distributive Envelopes and Topological Duality for Lattices via Canonical Extensions
Planar Posets that are Accessible from Below Have Dimension at Most 6
Correction: Choice Functions
Crown-free Lattices and Their Related Graphs
Integral Stone Rings
Choiceless Ramsey Theory of Linear Orders
Free Triangle Orders
Scaling Limits for Width Two Partially Ordered Sets: The Incomparability Window
Ranked Highly-Arc-Transitive Digraphs as Colimits
The Lattice of Functional Alexandroff Topologies
Bounds on the k-dimension of Products of Special Posets
On the Number of P-free Set Systems for Tree Posets P
The Number of Subuniverses, Congruences, Weak Congruences of Semilattices Defined by Trees
A Characterisation of Posets that Are nearly Antichains
The 1st International Conference on Relations, Orders and Graphs - ROGICS 2008
Unified Representability of Total Preorders and Interval Orders through a Single Function: The Lattice Approach
Burnside Orders, Burnside Algebras and Partition Lattices
Double Basic Algebras
Directed Partial Orders on Complex Numbers and Quaternions over Non-Archimedean Linearly Ordered Fields
Matching Trees for Simplicial Complexes and Homotopy Type of Devoid Complexes of Graphs
Order-Preserving Self-Maps of Complete Lattices
Semilattice Operations Generated by Lattice Terms
Weighted Counting of Inversions on Alternating Sign Matrices
Closure Operators and Lattice Extensions
Two-count Interval Representation of a Permutation
Monotonic Properties of Collections of Maximum Independent Sets of a Graph
Canonical Extensions and Profinite Completions of Semilattices and Lattices
Forbidding Rank-Preserving Copies of a Poset
Some Notes on C - and C *-quotients of Frames
Enumerative Combinatorics of Intervals in the Dyck Pattern Poset
Upper Maximal Graphs of Posets
Biorders with Frontier
On Finite Generability of Clones of Finite Posets
On Scattered Convex Geometries
Subalgebras of Orthomodular Lattices
A Note on Hindman-Type Theorems for Uncountable Cardinals
Bounds on Maximal Families of Sets Not Containing Three Sets with A INTERSECTION B SUBSET OF C , A NOT A SUBSET OF B
The Zerodivisor Graph of a Qoset
Optimal Factorization of Three-Way Binary Data Using Triadic Concepts
A Genesis of Interval Orders and Semiorders: Transitive NaP-preferences
The Priestley Separation Axiom for Scattered Spaces
Varieties of Birkhoff Systems Part I
Examples on Ordered Set Reconstruction
On Varieties Generated by Minimal Complex Semigroups
Parametrized Arity Gap
The Voter Basis and the Admissibility of Tree Characters
Cartesian Closed Extensions of Subcategories of CONT
Representable Lexicographic Products
On Double Basic Algebras and Pseudo-effect Algebras
Numerical Representations of Interval Orders
Sharp and Meager Elements in Orthocomplete Homogeneous Effect Algebras
Order-Sensitive Domination in Partially Ordered Sets and Graphs
Posets on up to 16 Points
Ohkuma Structures
A Characterization and the Intersection of the Maximal Compatible Extensions of a Partial Order
Hedetniemi's Conjecture and Dense Boolean Lattices
Poset Ramsey Number R(P,Q n) . II. N-Shaped Poset
The Reversal Ratio of a Poset
The Graph of Critical Pairs of a Crown
Absolute Retracts for Finite Distributive Lattices and Slim Semimodular Lattices
Rough Sets Determined by Quasiorders
Uniform Residuated Lattices and their Cauchy Completions
Extendability of Cyclic Orders
Decision-Making with Sugeno Integrals - Bridging the Gap Between Multicriteria Evaluation and Decision Under Uncertainty
The Automorphism Group of the Subsequence Poset B m , n
Well Ordering Groups with no Monotone Arithmetic Progressions
Recognition Algorithms for Orders of Small Width and Graphs of Small Dilworth Number
Orthogonality Spaces Associated with Posets
Higher-dimensional Delta-systems
Correction to: On Finite Generability of Clones of Finite Posets
Aggregation on Finite Ordinal Scales by Scale Independent Functions
A Family of Asymptotically e(n - 1) ! Polynomial Orders of N n
Towards a Complete Local-Global Principle
The Asymptotic Number of Planar, Slim, Semimodular Lattice Diagrams
Fully Preorderable Groups
F*-Rings Are O*
A Test-Example of a Quadratic Lattice
Cycle Orders
Arithmetic of Finite Ordered Sets: Cancellation of Exponents, II
Choice Functions
Standard Completions for Pseudo Ordered Sets
Some Ideal Lattices in Partial Abelian Monoids and Effect Algebras
Tensor Products of Rings Z/L of Zero-Dimensional Frames
Arithmetic of Finite Ordered Sets: Cancellation of Exponents, I
Maximal Chains in Positive Subfamilies of P(ω)
On a Subposet of the Tamari Lattice
Musings about the Triple Representation Theorem for Effect Algebras
The Category of ømega-Effect Algebras: Tensor Product and ømega-Completion
Standard Examples as Subposets of Posets
Countably Complementable Linear Orderings
Chain-dependent Conditions in Extremal Set Theory
On the Size of Boolean Combinations of Subgroups of Finite Abelian Groups
Conservative Median Algebras and Semilattices
On the Problem of Characterizing Standard Elements by the Exclusion of Sublattices
Some Remarks on Pseudotrees
Representations for the Largest Extension of a Closure System
Definability in the Embeddability Ordering of Finite Directed Graphs, II
Well-Quasi-Order of Relabel Functions
f-Rings and the Stone-Weierstrass Theorem
Interval k-Graphs and Orders
On Finitely-Generated Johansson Algebras
Cleavability in Ordered Spaces
Varieties Generated by Ordered Bands II
Being a Proper Trapezoid Ordered Set Is a Comparability Invariant
Generating Sym ( ω ) by Permutations Preserving Dense Orders
A Hierarchy of Chains Embeddable into the Lexicographic Power $\boldsymbol{({\mathbb{R}}^\omega, \prec_{\rm lex})}$
Extensions of Witness Mappings
Continuity and Directed Completion of Topological Spaces
On the Scope of Averaging for Frankl's Conjecture
Embeddings and Other Mappings of Rooted Trees Into Complete Trees
Extending a Partially Ordered Set: Links with its Lattice of Ideals
A Spectral-style Duality for Distributive Posets
On-Line Dimension of Semi-Orders
A Study of the Small Inductive Dimension in the Area of Finite Lattices
On the Largest Numbers of Congruences of Finite Lattices
Cambrian Acyclic Domains: Counting c-singletons
The Number of Linear Extensions of the Boolean Lattice
Unitizing a Generalized Pseudo Effect Algebra
Projections in a Synaptic Algebra
Coupled Right Orthosemirings Induced by Orthomodular Lattices
Profinite Separation Systems
Incidence Posets and Cover Graphs
Linearly Shellable Complexes
Fixed Point Property for Finite Ordered Sets that Contain No Crowns with 6 or More Elements
The Partial Ordering on the Automorphism Group of the Countable Generic Partial Order
Lines, Trees, and Branch Spaces
MV-semirings and their Sheaf Representations
The Fixed Point Property for Ordered Sets of Interval Dimension 2
Comparing Dushnik-Miller Dimension, Boolean Dimension and Local Dimension
The Automorphism Conjecture for Ordered Sets of Dimension 2 and Interval Orders
A Compact Representation for Modular Semilattices and Its Applications
Linear Extensions of Semiorders: II
Pattern Avoidance in Poset Permutations
A Note on the Modularization of Lattices
Normally Preordered Spaces and Utilities
On-Line Chain Partitions of Orders: A Survey
Twisted Weak Orders of Coxeter Groups
Compatibility of Quasi-Orderings and Valuations: A Baer-Krull Theorem for Quasi-Ordered Rings
Cographs Which are Cover-Incomparability Graphs of Posets
Dedekind-MacNeille Completion of n -ordered Sets
The Biorder Polytope
Computing Orbits of the Automorphism Group of the Subsequence Poset B m , n
Containment Graphs and Posets of Paths in a Tree: Wheels and Partial Wheels
Avoiding Brooms, Forks, and Butterflies in the Linear Lattices
Stratifications on the Ran Space
The Symmetric Group Action on Rank-selected Posets of Injective Words
On Order Types of Systems of Segments in the Plane
Counting Split Interval Orders
Dimension, Graph and Hypergraph Coloring
Transversals of Total Strict Linear Orders
Equational Classes of Totally Ordered Modal Lattices
On Strong Inclusions and Asymmetric Proximities in Frames
Quasiorders and Sublattices of Distributive Lattices
Geodesic Embeddings and Planar Graphs
Reconstruction of the Neighborhood Deck of an Ordered Set
Descending Chains and Antichains of the Unary, Linear, and Monotone Subfunction Relations
Extending Orders on Rings with Idempotents and d-elements
Definability in Substructure Orderings, II: Finite Ordered Sets
An Ordered Set of Size aleph 1 with Monochromatic Maximal Chains
Finite Paths are Universal
Independent Sets of Non-geometric Lattices and the Maximal Adjoint
The Comparability Numbers and the Incomparability Numbers
Topological Lax Comma Categories
On the Decomposition of Order-Separable Posets of Countable Width into Chains
Regulating Functions on Partially Ordered Sets
Suslin Lattices
Helly-Type Theorems for the Ordering of the Vertices of a Hypergraph
Promotion Sorting
Poset Loops
The Gold Partition Conjecture
A short note on the characterization of countable chains with finite big Ramsey spectra
Posets Generated by Irreducible Elements
A Global Wellordering of Norms Defined via Blackwell Games
On-Line Dimension for Posets Excluding Two Long Incomparable Chains
Hulls for Various Kinds of α-Completeness in Archimedean Lattice-Ordered Groups
A Framework for the Systematic Determination of the Posets on n Points with at Least τ ⋅ 2 n Downsets
Which Distributive Lattices are Lattices of Open Sets of P-Spaces?
A Construction of Subsets of the Reals which have a Similarity Decomposition
Every Finite Topology is Generated by a Partial Pseudometric
Prelinear Algebras in Relatively Regular Quasivarieties
Orders on Multisets and Discrete Cones
Testing for a Semilattice Term
The Face Structure and Geometry of Marked Order Polyhedra
Relating Subsets of a Poset, and a Partition Theorem for WQOs
Fixed Points and Products: Width 3
Reversible Disjoint Unions of Well Orders and Their Inverses
Idempotent Block Splitting on Partial Partitions, II: Non-isotone Operators
An Asymptotic Ratio in the Complete Binary Tree
Priestley Rings and Priestley Order-Compactifications
Space of Minimal n-Prime Ideals
The Representation Polyhedron of a Semiorder
On Ordered Sets with Isomorphic Marked Maximal Cards
Critical Relations of Crowns in Critical Times of Coronavirus Depression
The Categorical Equivalence Between Algebraic Domains and F-Augmented Closure Spaces
Order Dimension, Grids, and Products
Enumeration of Bigrassmannian Permutations Below a Permutation in Bruhat Order
A Note on Euclidean Order Types
Interrelations between the Length, the Structure and the Cardinality of a Chain
The Minimal Size of Infinite Maximal Antichains in Direct Products of Partial Orders
Linear Extensions of N-free Orders
Polyadic Concept Analysis
A Method of Representing Rough Sets System Determined by Quasi Orders
Weakly Orthomodular and Dually Weakly Orthomodular Lattices
Crosscut-Simplicial Lattices
Poset Entropy Versus Number of Linear Extensions: The Width-2 Case
Peripheral Convex Expansions of Resonance Graphs
The Coincidence of the Bruhat Order and the Secondary Bruhat Order on A (n,k)
Improved Lower Bounds on the On-line Chain Partitioning of Posets of Bounded Dimension
A Local-Global Principle for Macaulay Posets
Countable Homogeneous Lattices
Continuous Fraïssé Conjecture
Modules on Involutive Quantales: Canonical Hilbert Structure, Applications to Sheaf Theory
Whitney Numbers for Poset Cones
Erratum to "Are Chain-Complete Posets Co-Wellpowered?" [Order 39 (2022), 71-76]
Characterization of B0-VPG Cocomparability Graphs and a 2D Visualization of their Posets
Recognition of Lattice-Ordered Matrix Rings
A Characterization of Partially Ordered Sets with Linear Discrepancy Equal to 2
Domination Number of Certain Infinite Tournaments
On a Strong Continuous Analogue of the Szpilrajn Theorem and its Strengthening by Dushnik and Miller
The Free Distributive Semilattice Extension of a Distributive Poset
Simple Inductive Proofs of the Fishburn and Mirkin Theorem and the Scott-Suppes Theorem
Orthogonal Surfaces and Their CP-Orders
Diagonal Orbits in a Type A Double Flag Variety of Complexity One
On the Partially Ordered Semigroup Generated by the Class Operators I, R, H, S, P
Approximating Orders in Meet-Continuous Lattices and Regularity Axioms in Many Valued Topology