A Critical Assessment of Docking Programs and Scoring Functions

Gregory L. Warren, C. Webster Andrews, Anna‐Maria Capelli, +12

Journal of Medicinal Chemistry

EngineeringMolecular BiologyScoring FunctionsProgram EvaluationProtein Folding +21

Design of amidobenzimidazole STING receptor agonists with systemic activity

Joshi M. Ramanjulu, G. Scott Pesiridis, Jingsong Yang, +42

Nature

Systemic ActivityMedicineMechanism Of ActionPharmacological AgentPharmacotherapy +2

Polyoxometalate HIV-1 Protease Inhibitors. A New Mode of Protease Inhibition

Deborah A. Judd, James H. Nettles, Neysa Nevins, +6

Journal of the American Chemical Society

Molecular Shape and Medicinal Chemistry: A Perspective

Anthony Nicholls, Georgia B. McGaughey, Robert P. Sheridan, +10

Journal of Medicinal Chemistry

EngineeringMolecular ShapeBiomedical EngineeringPharmaceutical ChemistryMolecular Design +15

Antitumor activity of an allosteric inhibitor of centromere-associated protein-E

Kenneth W. Wood, Latesh Lad, Lusong Luo, +32

Proceedings of the National Academy of Sciences

Antitumor ActivityCenp-e Motor ActivityMolecular BiologyCell DeathCytoskeleton +16

Allosteric Wip1 phosphatase inhibition through flap-subdomain interaction

Aidan G. Gilmartin, Thomas Faitg, Mark C. Richter, +24

Nature Chemical Biology

Proteinlipid InteractionProtein FunctionSignal TransductionFlap-subdomain InteractionBiochemistry +6

Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules

Ahmet Bakan, Neysa Nevins, Ami S. Lakdawala, +1

Journal of Chemical Theory and Computation

Drug TargetHit IdentificationAllosteric ProteinsMolecular DynamicsProtein Folding +17

D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings

Zied Gaieb, conor parks, Michael Chiu, +11

Journal of Computer-Aided Molecular Design

Blind PredictionEngineeringProtein–ligand PosesAffinity RankingsMedicine +9

ATP-competitive inhibitors of the mitotic kinesin KSP that function via an allosteric mechanism

Lusong Luo, Cynthia A. Parrish, Neysa Nevins, +17

Nature Chemical Biology

Protein FunctionSignal TransductionBiochemistryNatural SciencesAtp-competitive Inhibitors +9

Molecular mechanics (MM4) calculations on conjugated hydrocarbons

Neysa Nevins, Jenn‐Huei Lii, Norman L. Allinger

Journal of Computational Chemistry