Felipe Victoria-Muñoz @FeliPVict

📅Del 27 de abril al 18 de junio de 2026 Modalidad: híbrida Horario: lunes, martes y jueves de 6:00 p.m. a 8:00 p.m. 🎯Dirigido a: Estudiantes y profesionales en Farmacia, Química y Biología 📩Más información: sites.google.com/unal.edu.co/ex… 👉Pre Inscríbete aquí: hermesextension.unal.edu.co/ords/f?p=116:2…

No dejes pasar esta oportunidad. Estamos en cierre de inscripciones. Híbrido para que lo puedas tomar desde tu casa hermesextension.unal.edu.co/ords/f?p=116:2…

SMARTDock: A toolkit for the automated development of target-specific scoring functions using bioactivity data #machinelearning #compchem dx.doi.org/10.26434/chemr…

SMARTDock: A toolkit for the automated development of target-specific scoring functions using bioactivity data １．SMARTDock introduces a fully automated pipeline to build target-specific scoring functions for molecular docking using machine learning and public bioactivity data—substantially boosting the identification of true binders in virtual screening. ２．By leveraging protein-ligand interaction fingerprints (PADIF), SMARTDock captures per-atom contributions to binding and integrates them into ML models like RF, XGBoost, and MLP, offering a refined view of binding interactions beyond traditional scoring functions. ３．The toolkit significantly outperforms generic scoring functions like CHEMPLP and AutoDock Vina in retrospective benchmarks. For Luciferin 4-monooxygenase, enrichment of actives in the top 1% increased fourfold using SMARTDock-derived models. ４．SMARTDock operates in a Docker environment and connects GOLD docking with Python-based ML workflows. With minimal inputs—a ChEMBL target ID, a protein structure, and compound SMILES—it handles compound preparation, docking, fingerprinting, model training, and virtual screening. ５．To address the challenge of inactive compound selection, SMARTDock uses decoys from the Dark Chemical Matter dataset, chosen to preserve physicochemical similarity but ensure scaffold diversity, boosting model generalizability. ６．PADIF comes in two flavors: standard (per-atom) and PADIF-STD (standardized by residue and interaction types), enabling both fine-grained and robust fingerprinting for diverse binding sites. ７．SMARTDock supports multiple validation strategies—random, scaffold, and fingerprint splits—while offering consensus voting to enhance classification robustness across ML models and data partitions. ８．Performance is evaluated via balanced accuracy, F1 score, recall, and normalized enrichment factor (NEF). In tests, consensus models using tree-based methods achieved NEF1% scores 4× higher than CHEMPLP alone. ９．Beyond accuracy, SMARTDock promotes scaffold diversity. It successfully identifies novel chemotypes not seen in training data, as shown by Jaccard similarity and Murcko scaffold analyses of predicted actives. １０．Designed to be user-friendly and platform-independent, SMARTDock eliminates the need for manual software configuration, making it accessible to both computational and medicinal chemists. １１．The system complements classical docking tools, not replaces them—it enhances the ranking step by combining docking scores with machine-learned bioactivity patterns, improving early-stage drug discovery efficiency. 💻Code: github.com/kochgroup/smar… 📜Paper: doi.org/10.26434/chemr… #VirtualScreening #DrugDiscovery #MachineLearning #MolecularDocking #Cheminformatics #BioactivityData #TargetSpecificScoring #SMARTDock

Efficient Decoy Selection to Improve Virtual Screening Using Machine Learning Models #machinelearning #compchem dx.doi.org/10.26434/chemr…

⚠️ Edificio @Farmaciaunal @UNALOficial pone en riesgo a estudiantes, profesores y administrativos Presidente @petrogustavo ¿cómo hacer ciencia en estas condiciones? ¡Si la educación superior pública es la prioridad se debe demostrar con presupuesto! #UNEdificioParaFarmacia 🆘

Gustavo Petro @petrogustavo

2 years ago

El país debe escoger entre un modelo de educación superior al que solo entra una élite juvenil a la universidad privada de alto costo y calidad. Una universidad pública de escasa cobertura y por méritos, un erario destinado a la universidad privada y estancada en la pública y una

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Join us at the 2nd School of #Chemoinformatics in #LatinAmerica and listen to the talks of bright stars in the chemoinformatics space. Registration is #free 👉 schoolchilatina.com/registration/ Program👉schoolchilatina.com @mchavezf_1 @theramirezlab @_LuisCordova___ @NorbertoSnche17

Hey people, do you want to know what is a good decoy, come to my talk tomorrow. See ya ,😁😁😁

@UNALOficial @petrogustavo @Mineducacion Soledad y desconsuelo en nuestro Edificio de Farmacia UNAL . Una comunidad académica es mucho más que un edificio, pero no contar con el espacio físico para el desarrollo de nuestras actividades académicas afecta profundamente a una escuela de Farmacia pionera en Colombia.

😁🤣

Ciudadanos del mundo, orgullosamente les presento mi ciudad: Tunja. Los invito a visitar la tierra de la libertad, del conocimiento, de majestuosas montañas, la de la más linda identidad, la tierra de SUMERCÉ. Los invito a que: ¡CONECTEMOS TUNJA CON EL MUNDO!🌎🇨🇴

@YeseniaOlayaR @MincienciasCo @DIANColombia Me alegra mucho por los niños. ¿Pero la ciencia en donde quedó?

Highly recommended linkedin.com/posts/oliver-k…

We are thrilled to share the progress of a joint project from six #LATAM countries to build a #Latinamerican #naturalproducts database 👉mdpi.com/1424-8247/16/1… 🇧🇷🇨🇴🇨🇷🇸🇻🇲🇽🇵🇦🇵🇪 @mariliavalli @mchavezf_1 @willzamorachem #compchem #chemoinformatics

Sharing advances of a joint project of 6 #LatinAmerican countries to bring together 9 #databases of #naturalproducts. Joint effort with @mariliavalli @mchavezf_1 @willzamorachem and many more More details here 👉 go.shr.lc/3YTy5ER Kudos to Alejandro Gonzalez!

Hi, Do you know the potential of natural volatile compounds in agrochemicals? If not, please join us and discuss with this cheminformatic analysis

If you are attending the #ACSFall2023 not to miss the symposium "Chemical Informatics (R)evolution: Towards democratization and Open Science" #compchem #chemoinformatics talks by @ersiliaio @egonwillighagen @AnaLChvez2 @FabienPlisson @BZdrazil @talevial @theramirezlab

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#AgenciaUNAL | Crema de panela ayudaría a cicatrizar heridas de la piel más rápido, así lo demuestra estudio realizado por Ciencias Farmacéuticas de Sede Bogotá . bit.ly/45lUL2R @DollyMontoyaUN | @UNALOficial | @HospitalUNAL | @MedicinaUNAL | #panela | #cicatrizacion

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Que triste pero cierto, @UNALOficial La universidad no le importa mucho sus estudiantes #LaUNNoApoyaPosgrados

Closed source review about open source software. The irony of this, why is there no preprint? pubs.acs.org/doi/10.1021/ac…